2-benzylsulfanyl-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carbonitrile

C19H20N2S — CID 851112

IUPAC2-benzylsulfanyl-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carbonitrile
SMILESCC1(C)CCc2nc(SCc3ccccc3)c(C#N)cc2C1
InChIInChI=1S/C19H20N2S/c1-19(2)9-8-17-15(11-19)10-16(12-20)18(21-17)22-13-14-6-4-3-5-7-14/h3-7,10H,8-9,11,13H2,1-2H3
InChIKeySEFWOOOGFLQWMC-UHFFFAOYSA-N
MW308.45 g/mol
LogP4.76
Rot. Bonds3

About 2-benzylsulfanyl-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carbonitrile

2-benzylsulfanyl-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carbonitrile (PubChem CID 851112) has the molecular formula C19H20N2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-benzylsulfanyl-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carbonitrile
PubChem CID851112
Molecular FormulaC19H20N2S
Molecular Weight308.45 g/mol
Exact Mass308.13
IUPAC Name2-benzylsulfanyl-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carbonitrile
SMILESCC1(C)CCc2nc(SCc3ccccc3)c(C#N)cc2C1
InChIInChI=1S/C19H20N2S/c1-19(2)9-8-17-15(11-19)10-16(12-20)18(21-17)22-13-14-6-4-3-5-7-14/h3-7,10H,8-9,11,13H2,1-2H3
InChIKeySEFWOOOGFLQWMC-UHFFFAOYSA-N
XLogP4.76
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methyl-2-(methylsulfanyl)-6-phenylpyridine-3-carbonitrile
CID 710280
2-(Benzylsulfonyl)-5,6,7,8-tetrahydro-3-quinolinecarbonitrile
CID 697579
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
2-(4-Cyano-1-phenyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid
CID 946998
2-(Ethylsulfanyl)-4,6-diphenylnicotinonitrile
CID 1731287
2-[(3-Methylphenyl)sulfanyl]-6-phenylnicotinonitrile
CID 2765222
2-(Methylsulfonyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2942418
3-(p-Cyanophenyl)-2-(2-dimethylaminoethylthio)quinoline hydrochloride
CID 13200256
2-[(Cyanomethyl)sulfanyl]-5,6,7,8-tetrahydro-3-quinolinecarbonitrile
CID 646581

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carbonitrile (CID 851112) is 2-benzylsulfanyl-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carbonitrile is CC1(C)CCc2nc(SCc3ccccc3)c(C#N)cc2C1.
What is the InChIKey of 2-benzylsulfanyl-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carbonitrile?
The InChIKey is SEFWOOOGFLQWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2S/c1-19(2)9-8-17-15(11-19)10-16(12-20)18(21-17)22-13-14-6-4-3-5-7-14/h3-7,10H,8-9,11,13H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carbonitrile?
2-benzylsulfanyl-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carbonitrile has a molecular weight of 308.45 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carbonitrile is sourced from PubChem (CID 851112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).