2,6-bis(phenylsulfanyl)benzonitrile

C19H13NS2 — CID 139640767

IUPAC2,6-bis(phenylsulfanyl)benzonitrile
SMILESN#Cc1c(Sc2ccccc2)cccc1Sc1ccccc1
InChIInChI=1S/C19H13NS2/c20-14-17-18(21-15-8-3-1-4-9-15)12-7-13-19(17)22-16-10-5-2-6-11-16/h1-13H
InChIKeyLTCHHLRRLLYSFV-UHFFFAOYSA-N
MW319.45 g/mol
LogP5.86
Rot. Bonds4

About 2,6-bis(phenylsulfanyl)benzonitrile

2,6-bis(phenylsulfanyl)benzonitrile (PubChem CID 139640767) has the molecular formula C19H13NS2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 2,6-bis(phenylsulfanyl)benzonitrile.

Molecular Properties

Compound Name2,6-bis(phenylsulfanyl)benzonitrile
PubChem CID139640767
Molecular FormulaC19H13NS2
Molecular Weight319.45 g/mol
Exact Mass319.05
IUPAC Name2,6-bis(phenylsulfanyl)benzonitrile
SMILESN#Cc1c(Sc2ccccc2)cccc1Sc1ccccc1
InChIInChI=1S/C19H13NS2/c20-14-17-18(21-15-8-3-1-4-9-15)12-7-13-19(17)22-16-10-5-2-6-11-16/h1-13H
InChIKeyLTCHHLRRLLYSFV-UHFFFAOYSA-N
XLogP5.86
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.45
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,6-bis(phenylsulfanyl)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 2,6-bis(phenylsulfanyl)benzonitrile?
The IUPAC name of 2,6-bis(phenylsulfanyl)benzonitrile (CID 139640767) is 2,6-bis(phenylsulfanyl)benzonitrile.
What is the SMILES notation for 2,6-bis(phenylsulfanyl)benzonitrile?
The canonical SMILES for 2,6-bis(phenylsulfanyl)benzonitrile is N#Cc1c(Sc2ccccc2)cccc1Sc1ccccc1.
What is the InChIKey of 2,6-bis(phenylsulfanyl)benzonitrile?
The InChIKey is LTCHHLRRLLYSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NS2/c20-14-17-18(21-15-8-3-1-4-9-15)12-7-13-19(17)22-16-10-5-2-6-11-16/h1-13H.
What are the key properties of 2,6-bis(phenylsulfanyl)benzonitrile?
2,6-bis(phenylsulfanyl)benzonitrile has a molecular weight of 319.45 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(phenylsulfanyl)benzonitrile is sourced from PubChem (CID 139640767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).