2-benzylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C17H16N2S — CID 698492

IUPAC2-benzylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCc1ccccc1)CCCC2
InChIInChI=1S/C17H16N2S/c18-11-15-10-14-8-4-5-9-16(14)19-17(15)20-12-13-6-2-1-3-7-13/h1-3,6-7,10H,4-5,8-9,12H2
InChIKeyRQDGRTPDSIYUKE-UHFFFAOYSA-N
MW280.40 g/mol
LogP4.12
Rot. Bonds3

About 2-benzylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-benzylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 698492) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 2-benzylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID698492
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name2-benzylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCc1ccccc1)CCCC2
InChIInChI=1S/C17H16N2S/c18-11-15-10-14-8-4-5-9-16(14)19-17(15)20-12-13-6-2-1-3-7-13/h1-3,6-7,10H,4-5,8-9,12H2
InChIKeyRQDGRTPDSIYUKE-UHFFFAOYSA-N
XLogP4.12
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline
CID 122265
2-(Phenylthio)quinoline
CID 89621
Ethanamine, N,N-dimethyl-2-((3-phenyl-2-quinolinyl)thio)-, hydrochloride (1:1)
CID 174433
Dimethyl({2-[(6-phenylpyridin-2-yl)sulfanyl]ethyl})amine
CID 9881600
4-Methyl-2-(methylsulfanyl)-6-phenylpyridine-3-carbonitrile
CID 710280
2-(Benzylsulfonyl)-5,6,7,8-tetrahydro-3-quinolinecarbonitrile
CID 697579
2-[(cyanomethyl)sulfanyl]-4-(cyclohex-3-en-1-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carbonitrile
CID 652153
2-(2-methylprop-2-enylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 681230
2-(benzylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 681250
2-(4-Cyano-1-p-tolyl-5,6,7,8-tetrahydro-isoquinolin-3-ylsulfanyl)-acetamide
CID 929998
4,6-Diphenyl-2-prop-2-ynylsulfanylpyridine-3-carbonitrile
CID 1725159
2-(Benzylsulfanyl)-4,6-dimethylnicotinonitrile
CID 698489

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 698492) is 2-benzylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1cc2c(nc1SCc1ccccc1)CCCC2.
What is the InChIKey of 2-benzylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is RQDGRTPDSIYUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c18-11-15-10-14-8-4-5-9-16(14)19-17(15)20-12-13-6-2-1-3-7-13/h1-3,6-7,10H,4-5,8-9,12H2.
What are the key properties of 2-benzylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-benzylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 280.40 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 698492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).