2-[4-chloro-2-(4-fluorophenyl)sulfanylphenyl]acetonitrile

C14H9ClFNS — CID 21416118

IUPAC2-[4-chloro-2-(4-fluorophenyl)sulfanylphenyl]acetonitrile
SMILESN#CCc1ccc(Cl)cc1Sc1ccc(F)cc1
InChIInChI=1S/C14H9ClFNS/c15-11-2-1-10(7-8-17)14(9-11)18-13-5-3-12(16)4-6-13/h1-6,9H,7H2
InChIKeyMNRXVVUKYFXTAB-UHFFFAOYSA-N
MW277.75 g/mol
LogP4.70
Rot. Bonds3

About 2-[4-chloro-2-(4-fluorophenyl)sulfanylphenyl]acetonitrile

2-[4-chloro-2-(4-fluorophenyl)sulfanylphenyl]acetonitrile (PubChem CID 21416118) has the molecular formula C14H9ClFNS and a molecular weight of 277.75 g/mol. Its IUPAC name is 2-[4-chloro-2-(4-fluorophenyl)sulfanylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-chloro-2-(4-fluorophenyl)sulfanylphenyl]acetonitrile
PubChem CID21416118
Molecular FormulaC14H9ClFNS
Molecular Weight277.75 g/mol
Exact Mass277.01
IUPAC Name2-[4-chloro-2-(4-fluorophenyl)sulfanylphenyl]acetonitrile
SMILESN#CCc1ccc(Cl)cc1Sc1ccc(F)cc1
InChIInChI=1S/C14H9ClFNS/c15-11-2-1-10(7-8-17)14(9-11)18-13-5-3-12(16)4-6-13/h1-6,9H,7H2
InChIKeyMNRXVVUKYFXTAB-UHFFFAOYSA-N
XLogP4.70
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[4-chloro-2-(4-fluorophenyl)sulfanylphenyl]acetonitrile 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-[4-chloro-2-(4-fluorophenyl)sulfanylphenyl]acetonitrile?
The IUPAC name of 2-[4-chloro-2-(4-fluorophenyl)sulfanylphenyl]acetonitrile (CID 21416118) is 2-[4-chloro-2-(4-fluorophenyl)sulfanylphenyl]acetonitrile.
What is the SMILES notation for 2-[4-chloro-2-(4-fluorophenyl)sulfanylphenyl]acetonitrile?
The canonical SMILES for 2-[4-chloro-2-(4-fluorophenyl)sulfanylphenyl]acetonitrile is N#CCc1ccc(Cl)cc1Sc1ccc(F)cc1.
What is the InChIKey of 2-[4-chloro-2-(4-fluorophenyl)sulfanylphenyl]acetonitrile?
The InChIKey is MNRXVVUKYFXTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFNS/c15-11-2-1-10(7-8-17)14(9-11)18-13-5-3-12(16)4-6-13/h1-6,9H,7H2.
What are the key properties of 2-[4-chloro-2-(4-fluorophenyl)sulfanylphenyl]acetonitrile?
2-[4-chloro-2-(4-fluorophenyl)sulfanylphenyl]acetonitrile has a molecular weight of 277.75 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(4-fluorophenyl)sulfanylphenyl]acetonitrile is sourced from PubChem (CID 21416118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).