2-(3,7-dimethylquinolin-2-yl)sulfanylacetonitrile

C13H12N2S — CID 649377

IUPAC2-(3,7-dimethylquinolin-2-yl)sulfanylacetonitrile
SMILESCc1ccc2cc(C)c(SCC#N)nc2c1
InChIInChI=1S/C13H12N2S/c1-9-3-4-11-8-10(2)13(16-6-5-14)15-12(11)7-9/h3-4,7-8H,6H2,1-2H3
InChIKeyUTGBRARZDLGMRQ-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.47
Rot. Bonds2

About 2-(3,7-dimethylquinolin-2-yl)sulfanylacetonitrile

2-(3,7-dimethylquinolin-2-yl)sulfanylacetonitrile (PubChem CID 649377) has the molecular formula C13H12N2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-(3,7-dimethylquinolin-2-yl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(3,7-dimethylquinolin-2-yl)sulfanylacetonitrile
PubChem CID649377
Molecular FormulaC13H12N2S
Molecular Weight228.32 g/mol
Exact Mass228.07
IUPAC Name2-(3,7-dimethylquinolin-2-yl)sulfanylacetonitrile
SMILESCc1ccc2cc(C)c(SCC#N)nc2c1
InChIInChI=1S/C13H12N2S/c1-9-3-4-11-8-10(2)13(16-6-5-14)15-12(11)7-9/h3-4,7-8H,6H2,1-2H3
InChIKeyUTGBRARZDLGMRQ-UHFFFAOYSA-N
XLogP3.47
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,7-Dimethylquinoline
CID 7138
2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline
CID 122265
2-(2-Thienyl)quinoline
CID 251365
2-(Phenylthio)quinoline
CID 89621
Ethanamine, N,N-dimethyl-2-((3-phenyl-2-quinolinyl)thio)-, hydrochloride (1:1)
CID 174433
2-[(4-Methylquinolin-2-yl)sulfanyl]acetic acid
CID 753840
4-Methyl-2-(methylsulfanyl)-6-phenylpyridine-3-carbonitrile
CID 710280
Ethyl 2-quinolin-2-ylsulfanylacetate
CID 737004
Propanoic acid, 2-((4-methyl-2-quinolinyl)thio)-
CID 2939635
Methyl 2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetate
CID 855796
4,8-Dimethyl-2,3-dihydrothieno[3,2-c]quinoline
CID 2816001
Quinolinium, 1-ethyl-2-(ethylthio)-, iodide (1:1)
CID 2827528

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethylquinolin-2-yl)sulfanylacetonitrile?
The IUPAC name of 2-(3,7-dimethylquinolin-2-yl)sulfanylacetonitrile (CID 649377) is 2-(3,7-dimethylquinolin-2-yl)sulfanylacetonitrile.
What is the SMILES notation for 2-(3,7-dimethylquinolin-2-yl)sulfanylacetonitrile?
The canonical SMILES for 2-(3,7-dimethylquinolin-2-yl)sulfanylacetonitrile is Cc1ccc2cc(C)c(SCC#N)nc2c1.
What is the InChIKey of 2-(3,7-dimethylquinolin-2-yl)sulfanylacetonitrile?
The InChIKey is UTGBRARZDLGMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S/c1-9-3-4-11-8-10(2)13(16-6-5-14)15-12(11)7-9/h3-4,7-8H,6H2,1-2H3.
What are the key properties of 2-(3,7-dimethylquinolin-2-yl)sulfanylacetonitrile?
2-(3,7-dimethylquinolin-2-yl)sulfanylacetonitrile has a molecular weight of 228.32 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethylquinolin-2-yl)sulfanylacetonitrile is sourced from PubChem (CID 649377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).