CAS RN: 16601-40-4
CAS Name: [(phenylmethyl)sulfonylthio]methylbenzene
OPENEYE Name: benzylsulfonylsulfanylmethylbenzene
IUPAC Name: benzylsulfonylsulfanylmethylbenzene
SYSTEMATIC NAME: (phenylmethyl)sulfonylsulfanylmethylbenzene
MOLECULAR FORMULA: C14H14O2S2
MOLECULAR WEIGHT: 278.38976
SMILES: C1=CC=C(C=C1)CSS(=O)(=O)CC2=CC=CC=C2
Structure:
CAS RN: 66065-96-1
CAS Name: propanoic acid [(5-nitro-2-furanyl)-(1-oxopropoxy)methyl] ester
OPENEYE Name: [(5-nitro-2-furyl)-propanoyloxy-methyl] propanoate
IUPAC Name: [(5-nitrofuran-2-yl)-propanoyloxymethyl] propanoate
SYSTEMATIC NAME: [(5-nitrofuran-2-yl)-propanoyloxy-methyl] propanoate
MOLECULAR FORMULA: C11H13NO7
MOLECULAR WEIGHT: 271.22342
SMILES: CCC(=O)OC(C1=CC=C(O1)[N+](=O)[O-])OC(=O)CC
Structure:
CAS RN: 90237-04-0
CAS Name: 1-(3-methylphenyl)-3-(2,2,2-trichloro-1-hydroxyethyl)urea
OPENEYE Name: 1-(m-tolyl)-3-(2,2,2-trichloro-1-hydroxy-ethyl)urea
IUPAC Name: 1-(3-methylphenyl)-3-(2,2,2-trichloro-1-hydroxyethyl)urea
SYSTEMATIC NAME: 1-(3-methylphenyl)-3-[2,2,2-tris(chloranyl)-1-oxidanyl-ethyl]urea
MOLECULAR FORMULA: C10H11Cl3N2O2
MOLECULAR WEIGHT: 297.56554
SMILES: CC1=CC(=CC=C1)NC(=O)NC(C(Cl)(Cl)Cl)O
Structure:
CAS RN: 58769-88-3
CAS Name: 1,1-dimethyl-3-(2,2,2-trichloro-1-hydroxyethyl)urea
OPENEYE Name: 1,1-dimethyl-3-(2,2,2-trichloro-1-hydroxy-ethyl)urea
IUPAC Name: 1,1-dimethyl-3-(2,2,2-trichloro-1-hydroxyethyl)urea
SYSTEMATIC NAME: 1,1-dimethyl-3-[2,2,2-tris(chloranyl)-1-oxidanyl-ethyl]urea
MOLECULAR FORMULA: C5H9Cl3N2O2
MOLECULAR WEIGHT: 235.49616
SMILES: CN(C)C(=O)NC(C(Cl)(Cl)Cl)O
Structure:
CAS RN: 174628-56-9
CAS Name: 4-amino-N-(4-amino-3,5-dibromophenyl)benzenesulfonamide
OPENEYE Name: 4-amino-N-(4-amino-3,5-dibromo-phenyl)benzenesulfonamide
IUPAC Name: 4-amino-N-(4-amino-3,5-dibromophenyl)benzenesulfonamide
SYSTEMATIC NAME: 4-azanyl-N-[4-azanyl-3,5-bis(bromanyl)phenyl]benzenesulfonamide
MOLECULAR FORMULA: C12H11Br2N3O2S
MOLECULAR WEIGHT: 421.10764
SMILES: C1=CC(=CC=C1N)S(=O)(=O)NC2=CC(=C(C(=C2)Br)N)Br
Structure:
CAS RN: 73006-78-7
CAS Name: 2-(4-chlorophenyl)-1,3-dioxane
OPENEYE Name: 2-(4-chlorophenyl)-1,3-dioxane
IUPAC Name: 2-(4-chlorophenyl)-1,3-dioxane
SYSTEMATIC NAME: 2-(4-chlorophenyl)-1,3-dioxane
MOLECULAR FORMULA: C10H11ClO2
MOLECULAR WEIGHT: 198.64614
SMILES: C1COC(OC1)C2=CC=C(C=C2)Cl
Structure:
CAS RN: 73987-44-7
CAS Name: 7-nitro-1,2,3,4-tetrahydroquinoline; sulfuric acid
OPENEYE Name: 7-nitro-1,2,3,4-tetrahydroquinoline; sulfuric acid
IUPAC Name: 7-nitro-1,2,3,4-tetrahydroquinoline; sulfuric acid
SYSTEMATIC NAME: 7-nitro-1,2,3,4-tetrahydroquinoline; sulfuric acid
MOLECULAR FORMULA: C9H12N2O6S
MOLECULAR WEIGHT: 276.26638
SMILES: C1CC2=C(C=C(C=C2)[N+](=O)[O-])NC1.OS(=O)(=O)O
Structure:
CAS RN: 26263-51-4
CAS Name: diethoxy-[ethoxy(ethyl)phosphoryl]oxy-sulfanylidenephosphorane
OPENEYE Name: diethoxy-[ethoxy(ethyl)phosphoryl]oxy-thioxo-$l^{5}-phosphane
IUPAC Name: diethoxy-[ethoxy(ethyl)phosphoryl]oxy-sulfanylidene-$l^{5}-phosphane
SYSTEMATIC NAME: diethoxy-[ethoxy(ethyl)phosphoryl]oxy-sulfanylidene-$l^{5}-phosphane
MOLECULAR FORMULA: C8H20O5P2S
MOLECULAR WEIGHT: 290.253922
SMILES: CCOP(=O)(CC)OP(=S)(OCC)OCC
Structure:
CAS RN: 23739-80-2
CAS Name: 2-butyl-2-ethyl-5-methylhexa-3,4-dienal
OPENEYE Name: 2-butyl-2-ethyl-5-methyl-hexa-3,4-dienal
IUPAC Name: 2-butyl-2-ethyl-5-methylhexa-3,4-dienal
SYSTEMATIC NAME: 2-butyl-2-ethyl-5-methyl-hexa-3,4-dienal
MOLECULAR FORMULA: C13H22O
MOLECULAR WEIGHT: 194.31318
SMILES: CCCCC(CC)(C=C=C(C)C)C=O
Structure:
CAS RN: 6342-44-5
CAS Name: (1R,2R)-2-phenyl-1-cyclopropanecarbonitrile
OPENEYE Name: (1R,2R)-2-phenylcyclopropanecarbonitrile
IUPAC Name: (1R,2R)-2-phenylcyclopropane-1-carbonitrile
SYSTEMATIC NAME: (1R,2R)-2-phenylcyclopropane-1-carbonitrile
MOLECULAR FORMULA: C10H9N
MOLECULAR WEIGHT: 143.18516
SMILES: C1[C@H]([C@@H]1C2=CC=CC=C2)C#N
Structure:
CAS RN: 5590-14-7
CAS Name: (1R,2R)-2-phenyl-1-cyclopropanecarbonitrile
OPENEYE Name: (1R,2R)-2-phenylcyclopropanecarbonitrile
IUPAC Name: (1R,2R)-2-phenylcyclopropane-1-carbonitrile
SYSTEMATIC NAME: (1R,2R)-2-phenylcyclopropane-1-carbonitrile
MOLECULAR FORMULA: C10H9N
MOLECULAR WEIGHT: 143.18516
SMILES: C1[C@H]([C@@H]1C2=CC=CC=C2)C#N
Structure:
CAS RN: 71172-94-6
CAS Name: N'-(4-piperidinylmethyl)ethane-1,2-diamine
OPENEYE Name: N'-(4-piperidylmethyl)ethane-1,2-diamine
IUPAC Name: N'-(piperidin-4-ylmethyl)ethane-1,2-diamine
SYSTEMATIC NAME: N'-(piperidin-4-ylmethyl)ethane-1,2-diamine
MOLECULAR FORMULA: C8H19N3
MOLECULAR WEIGHT: 157.25656
SMILES: C1CNCCC1CNCCN
Structure:
CAS RN: 7145-60-0
CAS Name: 6-chloro-N,N-dimethyl-3-pyridazinamine
OPENEYE Name: 6-chloro-N,N-dimethyl-pyridazin-3-amine
IUPAC Name: 6-chloro-N,N-dimethylpyridazin-3-amine
SYSTEMATIC NAME: 6-chloranyl-N,N-dimethyl-pyridazin-3-amine
MOLECULAR FORMULA: C6H8ClN3
MOLECULAR WEIGHT: 157.60082
SMILES: CN(C)C1=NN=C(C=C1)Cl
Structure:
CAS RN: 3814-20-8
CAS Name: 6-chloro-N,N-dimethyl-3-pyridazinamine
OPENEYE Name: 6-chloro-N,N-dimethyl-pyridazin-3-amine
IUPAC Name: 6-chloro-N,N-dimethylpyridazin-3-amine
SYSTEMATIC NAME: 6-chloranyl-N,N-dimethyl-pyridazin-3-amine
MOLECULAR FORMULA: C6H8ClN3
MOLECULAR WEIGHT: 157.60082
SMILES: CN(C)C1=NN=C(C=C1)Cl
Structure:
CAS RN: 70460-65-0
CAS Name: 6-ethoxy-3-(4-ethoxyphenyl)-5,7-dimethyl-1-benzopyran-4-one
OPENEYE Name: 6-ethoxy-3-(4-ethoxyphenyl)-5,7-dimethyl-chromen-4-one
IUPAC Name: 6-ethoxy-3-(4-ethoxyphenyl)-5,7-dimethylchromen-4-one
SYSTEMATIC NAME: 6-ethoxy-3-(4-ethoxyphenyl)-5,7-dimethyl-chromen-4-one
MOLECULAR FORMULA: C21H22O4
MOLECULAR WEIGHT: 338.39698
SMILES: CCOC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=C(C(=C3)C)OCC)C
Structure:
CAS RN: 33082-90-5
CAS Name: 1,2,5-trimethyl-1,3,4,6-tetrahydropyrido[4,3-b]carbazole
OPENEYE Name: 1,2,5-trimethyl-1,3,4,6-tetrahydropyrido[4,3-b]carbazole
IUPAC Name: 1,2,5-trimethyl-1,3,4,6-tetrahydropyrido[4,3-b]carbazole
SYSTEMATIC NAME: 1,2,5-trimethyl-1,3,4,6-tetrahydropyrido[4,3-b]carbazole
MOLECULAR FORMULA: C18H20N2
MOLECULAR WEIGHT: 264.3648
SMILES: CC1C2=C(CCN1C)C(=C3C(=C2)C4=CC=CC=C4N3)C
Structure:
CAS RN: 11046-16-5
CAS Name: 1,2,5-trimethyl-1,3,4,6-tetrahydropyrido[4,3-b]carbazole
OPENEYE Name: 1,2,5-trimethyl-1,3,4,6-tetrahydropyrido[4,3-b]carbazole
IUPAC Name: 1,2,5-trimethyl-1,3,4,6-tetrahydropyrido[4,3-b]carbazole
SYSTEMATIC NAME: 1,2,5-trimethyl-1,3,4,6-tetrahydropyrido[4,3-b]carbazole
MOLECULAR FORMULA: C18H20N2
MOLECULAR WEIGHT: 264.3648
SMILES: CC1C2=C(CCN1C)C(=C3C(=C2)C4=CC=CC=C4N3)C
Structure:
CAS RN: 58703-21-2
CAS Name: 1-thiophen-2-yl-N-(thiophen-2-ylmethyl)methanamine
OPENEYE Name: 1-(2-thienyl)-N-(2-thienylmethyl)methanamine
IUPAC Name: 1-thiophen-2-yl-N-(thiophen-2-ylmethyl)methanamine
SYSTEMATIC NAME: 1-thiophen-2-yl-N-(thiophen-2-ylmethyl)methanamine
MOLECULAR FORMULA: C10H11NS2
MOLECULAR WEIGHT: 209.33104
SMILES: C1=CSC(=C1)CNCC2=CC=CS2
Structure:
CAS RN: 19834-93-6
CAS Name: N-phenylcarbamic acid (1,1,1-trichloro-3-nitropropan-2-yl) ester
OPENEYE Name: [2,2,2-trichloro-1-(nitromethyl)ethyl] N-phenylcarbamate
IUPAC Name: (1,1,1-trichloro-3-nitropropan-2-yl) N-phenylcarbamate
SYSTEMATIC NAME: [1,1,1-tris(chloranyl)-3-nitro-propan-2-yl] N-phenylcarbamate
MOLECULAR FORMULA: C10H9Cl3N2O4
MOLECULAR WEIGHT: 327.54846
SMILES: C1=CC=C(C=C1)NC(=O)OC(C[N+](=O)[O-])C(Cl)(Cl)Cl
Structure:
CAS RN: 1592-95-6
CAS Name: 3-bromo-9H-carbazole
OPENEYE Name: 3-bromo-9H-carbazole
IUPAC Name: 3-bromo-9H-carbazole
SYSTEMATIC NAME: 3-bromanyl-9H-carbazole
MOLECULAR FORMULA: C12H8BrN
MOLECULAR WEIGHT: 246.10262
SMILES: C1=CC=C2C(=C1)C3=C(N2)C=CC(=C3)Br
Structure:
CAS RN: 20972-54-7
CAS Name: (2,2,2-tribromo-1-hydroxyethyl)urea
OPENEYE Name: (2,2,2-tribromo-1-hydroxy-ethyl)urea
IUPAC Name: (2,2,2-tribromo-1-hydroxyethyl)urea
SYSTEMATIC NAME: 1-[2,2,2-tris(bromanyl)-1-oxidanyl-ethyl]urea
MOLECULAR FORMULA: C3H5Br3N2O2
MOLECULAR WEIGHT: 340.796
SMILES: C(C(Br)(Br)Br)(NC(=O)N)O
Structure:
CAS RN: 71805-07-7
CAS Name: 1,3-dimethyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
OPENEYE Name: 1,3-dimethyl-8-(2-thienylmethyl)-7H-purine-2,6-dione
IUPAC Name: 1,3-dimethyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
SYSTEMATIC NAME: 1,3-dimethyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
MOLECULAR FORMULA: C12H12N4O2S
MOLECULAR WEIGHT: 276.31428
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CC3=CC=CS3
Structure:
CAS RN: 17550-03-7
CAS Name: (8R,9S,13S,14S,17S)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
OPENEYE Name: (8R,9S,13S,14S,17S)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
IUPAC Name: (8R,9S,13S,14S,17S)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SYSTEMATIC NAME: (8R,9S,13S,14S,17S)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
MOLECULAR FORMULA: C21H30O2
MOLECULAR WEIGHT: 314.4617
SMILES: CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC)C)O
Structure:
CAS RN: 447-00-7
CAS Name: 2-[(4-tert-butylphenyl)thio]acetic acid
OPENEYE Name: 2-(4-tert-butylphenyl)sulfanylacetic acid
IUPAC Name: 2-(4-tert-butylphenyl)sulfanylacetic acid
SYSTEMATIC NAME: 2-(4-tert-butylphenyl)sulfanylethanoic acid
MOLECULAR FORMULA: C12H16O2S
MOLECULAR WEIGHT: 224.31924
SMILES: CC(C)(C)C1=CC=C(C=C1)SCC(=O)O
Structure:
CAS RN: 510-64-5
CAS Name: (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
OPENEYE Name: (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
IUPAC Name: (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SYSTEMATIC NAME: (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
MOLECULAR FORMULA: C19H26O3
MOLECULAR WEIGHT: 302.40794
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@]34CO
Structure:
CAS RN: 74634-56-3
CAS Name: thiocyanic acid (10,13-dimethyl-3,11,17-trioxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-9-yl) ester
OPENEYE Name: (10,13-dimethyl-3,11,17-trioxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-9-yl) thiocyanate
IUPAC Name: (10,13-dimethyl-3,11,17-trioxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-9-yl) thiocyanate
SYSTEMATIC NAME: [10,13-dimethyl-3,11,17-tris(oxidanylidene)-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-9-yl] thiocyanate
MOLECULAR FORMULA: C20H23NO3S
MOLECULAR WEIGHT: 357.46652
SMILES: CC12CCC(=O)C=C1CCC3C2(C(=O)CC4(C3CCC4=O)C)SC#N
Structure:
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