4-[(3,4-difluorophenyl)sulfanylmethyl]benzonitrile

C14H9F2NS — CID 43236041

IUPAC4-[(3,4-difluorophenyl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C14H9F2NS/c15-13-6-5-12(7-14(13)16)18-9-11-3-1-10(8-17)2-4-11/h1-7H,9H2
InChIKeyHWDAEUAOPNUMHT-UHFFFAOYSA-N
MW261.30 g/mol
LogP4.13
Rot. Bonds3

About 4-[(3,4-difluorophenyl)sulfanylmethyl]benzonitrile

4-[(3,4-difluorophenyl)sulfanylmethyl]benzonitrile (PubChem CID 43236041) has the molecular formula C14H9F2NS and a molecular weight of 261.30 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)sulfanylmethyl]benzonitrile
PubChem CID43236041
Molecular FormulaC14H9F2NS
Molecular Weight261.30 g/mol
Exact Mass261.04
IUPAC Name4-[(3,4-difluorophenyl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C14H9F2NS/c15-13-6-5-12(7-14(13)16)18-9-11-3-1-10(8-17)2-4-11/h1-7H,9H2
InChIKeyHWDAEUAOPNUMHT-UHFFFAOYSA-N
XLogP4.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[(3,4-difluorophenyl)sulfanylmethyl]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 4-[(3,4-difluorophenyl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(3,4-difluorophenyl)sulfanylmethyl]benzonitrile (CID 43236041) is 4-[(3,4-difluorophenyl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(3,4-difluorophenyl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(3,4-difluorophenyl)sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2ccc(F)c(F)c2)cc1.
What is the InChIKey of 4-[(3,4-difluorophenyl)sulfanylmethyl]benzonitrile?
The InChIKey is HWDAEUAOPNUMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2NS/c15-13-6-5-12(7-14(13)16)18-9-11-3-1-10(8-17)2-4-11/h1-7H,9H2.
What are the key properties of 4-[(3,4-difluorophenyl)sulfanylmethyl]benzonitrile?
4-[(3,4-difluorophenyl)sulfanylmethyl]benzonitrile has a molecular weight of 261.30 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 43236041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).