3-(quinolin-2-ylsulfanylmethyl)benzonitrile

C17H12N2S — CID 7754771

IUPAC3-(quinolin-2-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1cccc(CSc2ccc3ccccc3n2)c1
InChIInChI=1S/C17H12N2S/c18-11-13-4-3-5-14(10-13)12-20-17-9-8-15-6-1-2-7-16(15)19-17/h1-10H,12H2
InChIKeyZLQZKRIRJVZZAK-UHFFFAOYSA-N
MW276.36 g/mol
LogP4.40
Rot. Bonds3

About 3-(quinolin-2-ylsulfanylmethyl)benzonitrile

3-(quinolin-2-ylsulfanylmethyl)benzonitrile (PubChem CID 7754771) has the molecular formula C17H12N2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-(quinolin-2-ylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name3-(quinolin-2-ylsulfanylmethyl)benzonitrile
PubChem CID7754771
Molecular FormulaC17H12N2S
Molecular Weight276.36 g/mol
Exact Mass276.07
IUPAC Name3-(quinolin-2-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1cccc(CSc2ccc3ccccc3n2)c1
InChIInChI=1S/C17H12N2S/c18-11-13-4-3-5-14(10-13)12-20-17-9-8-15-6-1-2-7-16(15)19-17/h1-10H,12H2
InChIKeyZLQZKRIRJVZZAK-UHFFFAOYSA-N
XLogP4.40
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(pyridin-2-ylsulfanylmethyl)benzonitrile
CID 2819343
2-[(3,5-difluorophenyl)methylsulfanyl]quinoline
CID 135186490
3-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile
CID 17017814
3-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 24697197
3-[[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 51283546
3-(disulfanylmethyl)benzonitrile
CID 129166878
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinoline
CID 112781074
3-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 51365620
2-[(3-cyanophenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61300468
3-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
CID 60552938
3-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]benzonitrile
CID 135266910
3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 42117282

Frequently Asked Questions

What is the IUPAC name of 3-(quinolin-2-ylsulfanylmethyl)benzonitrile?
The IUPAC name of 3-(quinolin-2-ylsulfanylmethyl)benzonitrile (CID 7754771) is 3-(quinolin-2-ylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 3-(quinolin-2-ylsulfanylmethyl)benzonitrile?
The canonical SMILES for 3-(quinolin-2-ylsulfanylmethyl)benzonitrile is N#Cc1cccc(CSc2ccc3ccccc3n2)c1.
What is the InChIKey of 3-(quinolin-2-ylsulfanylmethyl)benzonitrile?
The InChIKey is ZLQZKRIRJVZZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2S/c18-11-13-4-3-5-14(10-13)12-20-17-9-8-15-6-1-2-7-16(15)19-17/h1-10H,12H2.
What are the key properties of 3-(quinolin-2-ylsulfanylmethyl)benzonitrile?
3-(quinolin-2-ylsulfanylmethyl)benzonitrile has a molecular weight of 276.36 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(quinolin-2-ylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 7754771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).