2-chloro-6-(oxan-4-ylsulfanyl)benzonitrile

C12H12ClNOS — CID 62996974

IUPAC2-chloro-6-(oxan-4-ylsulfanyl)benzonitrile
SMILESN#Cc1c(Cl)cccc1SC1CCOCC1
InChIInChI=1S/C12H12ClNOS/c13-11-2-1-3-12(10(11)8-14)16-9-4-6-15-7-5-9/h1-3,9H,4-7H2
InChIKeyARZKQEVPDWQKLY-UHFFFAOYSA-N
MW253.75 g/mol
LogP3.48
Rot. Bonds2

About 2-chloro-6-(oxan-4-ylsulfanyl)benzonitrile

2-chloro-6-(oxan-4-ylsulfanyl)benzonitrile (PubChem CID 62996974) has the molecular formula C12H12ClNOS and a molecular weight of 253.75 g/mol. Its IUPAC name is 2-chloro-6-(oxan-4-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name2-chloro-6-(oxan-4-ylsulfanyl)benzonitrile
PubChem CID62996974
Molecular FormulaC12H12ClNOS
Molecular Weight253.75 g/mol
Exact Mass253.03
IUPAC Name2-chloro-6-(oxan-4-ylsulfanyl)benzonitrile
SMILESN#Cc1c(Cl)cccc1SC1CCOCC1
InChIInChI=1S/C12H12ClNOS/c13-11-2-1-3-12(10(11)8-14)16-9-4-6-15-7-5-9/h1-3,9H,4-7H2
InChIKeyARZKQEVPDWQKLY-UHFFFAOYSA-N
XLogP3.48
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-chloro-6-(oxan-4-ylsulfanyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(oxan-4-ylsulfanyl)benzonitrile?
The IUPAC name of 2-chloro-6-(oxan-4-ylsulfanyl)benzonitrile (CID 62996974) is 2-chloro-6-(oxan-4-ylsulfanyl)benzonitrile.
What is the SMILES notation for 2-chloro-6-(oxan-4-ylsulfanyl)benzonitrile?
The canonical SMILES for 2-chloro-6-(oxan-4-ylsulfanyl)benzonitrile is N#Cc1c(Cl)cccc1SC1CCOCC1.
What is the InChIKey of 2-chloro-6-(oxan-4-ylsulfanyl)benzonitrile?
The InChIKey is ARZKQEVPDWQKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNOS/c13-11-2-1-3-12(10(11)8-14)16-9-4-6-15-7-5-9/h1-3,9H,4-7H2.
What are the key properties of 2-chloro-6-(oxan-4-ylsulfanyl)benzonitrile?
2-chloro-6-(oxan-4-ylsulfanyl)benzonitrile has a molecular weight of 253.75 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(oxan-4-ylsulfanyl)benzonitrile is sourced from PubChem (CID 62996974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).