2-(8-methoxy-4-methylquinolin-2-yl)sulfanylacetonitrile

C13H12N2OS — CID 22695403

IUPAC2-(8-methoxy-4-methylquinolin-2-yl)sulfanylacetonitrile
SMILESCOc1cccc2c(C)cc(SCC#N)nc12
InChIInChI=1S/C13H12N2OS/c1-9-8-12(17-7-6-14)15-13-10(9)4-3-5-11(13)16-2/h3-5,8H,7H2,1-2H3
InChIKeyXYNKUMXJWPWFFU-UHFFFAOYSA-N
MW244.32 g/mol
LogP3.17
Rot. Bonds3

About 2-(8-methoxy-4-methylquinolin-2-yl)sulfanylacetonitrile

2-(8-methoxy-4-methylquinolin-2-yl)sulfanylacetonitrile (PubChem CID 22695403) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-(8-methoxy-4-methylquinolin-2-yl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(8-methoxy-4-methylquinolin-2-yl)sulfanylacetonitrile
PubChem CID22695403
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name2-(8-methoxy-4-methylquinolin-2-yl)sulfanylacetonitrile
SMILESCOc1cccc2c(C)cc(SCC#N)nc12
InChIInChI=1S/C13H12N2OS/c1-9-8-12(17-7-6-14)15-13-10(9)4-3-5-11(13)16-2/h3-5,8H,7H2,1-2H3
InChIKeyXYNKUMXJWPWFFU-UHFFFAOYSA-N
XLogP3.17
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(8-methoxy-4-methylquinolin-2-yl)sulfanylacetonitrile?
The IUPAC name of 2-(8-methoxy-4-methylquinolin-2-yl)sulfanylacetonitrile (CID 22695403) is 2-(8-methoxy-4-methylquinolin-2-yl)sulfanylacetonitrile.
What is the SMILES notation for 2-(8-methoxy-4-methylquinolin-2-yl)sulfanylacetonitrile?
The canonical SMILES for 2-(8-methoxy-4-methylquinolin-2-yl)sulfanylacetonitrile is COc1cccc2c(C)cc(SCC#N)nc12.
What is the InChIKey of 2-(8-methoxy-4-methylquinolin-2-yl)sulfanylacetonitrile?
The InChIKey is XYNKUMXJWPWFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-9-8-12(17-7-6-14)15-13-10(9)4-3-5-11(13)16-2/h3-5,8H,7H2,1-2H3.
What are the key properties of 2-(8-methoxy-4-methylquinolin-2-yl)sulfanylacetonitrile?
2-(8-methoxy-4-methylquinolin-2-yl)sulfanylacetonitrile has a molecular weight of 244.32 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methoxy-4-methylquinolin-2-yl)sulfanylacetonitrile is sourced from PubChem (CID 22695403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).