4,5-bis(benzylsulfanyl)benzene-1,2-dicarbonitrile

C22H16N2S2 — CID 15910844

IUPAC4,5-bis(benzylsulfanyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1cc(SCc2ccccc2)c(SCc2ccccc2)cc1C#N
InChIInChI=1S/C22H16N2S2/c23-13-19-11-21(25-15-17-7-3-1-4-8-17)22(12-20(19)14-24)26-16-18-9-5-2-6-10-18/h1-12H,15-16H2
InChIKeyRTGMVFJJBGQZHX-UHFFFAOYSA-N
MW372.52 g/mol
LogP6.01
Rot. Bonds6

About 4,5-bis(benzylsulfanyl)benzene-1,2-dicarbonitrile

4,5-bis(benzylsulfanyl)benzene-1,2-dicarbonitrile (PubChem CID 15910844) has the molecular formula C22H16N2S2 and a molecular weight of 372.52 g/mol. Its IUPAC name is 4,5-bis(benzylsulfanyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-bis(benzylsulfanyl)benzene-1,2-dicarbonitrile
PubChem CID15910844
Molecular FormulaC22H16N2S2
Molecular Weight372.52 g/mol
Exact Mass372.08
IUPAC Name4,5-bis(benzylsulfanyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1cc(SCc2ccccc2)c(SCc2ccccc2)cc1C#N
InChIInChI=1S/C22H16N2S2/c23-13-19-11-21(25-15-17-7-3-1-4-8-17)22(12-20(19)14-24)26-16-18-9-5-2-6-10-18/h1-12H,15-16H2
InChIKeyRTGMVFJJBGQZHX-UHFFFAOYSA-N
XLogP6.01
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.52
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,5-bis(benzylsulfanyl)benzene-1,2-dicarbonitrile 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 4,5-bis(benzylsulfanyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-bis(benzylsulfanyl)benzene-1,2-dicarbonitrile (CID 15910844) is 4,5-bis(benzylsulfanyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-bis(benzylsulfanyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-bis(benzylsulfanyl)benzene-1,2-dicarbonitrile is N#Cc1cc(SCc2ccccc2)c(SCc2ccccc2)cc1C#N.
What is the InChIKey of 4,5-bis(benzylsulfanyl)benzene-1,2-dicarbonitrile?
The InChIKey is RTGMVFJJBGQZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2S2/c23-13-19-11-21(25-15-17-7-3-1-4-8-17)22(12-20(19)14-24)26-16-18-9-5-2-6-10-18/h1-12H,15-16H2.
What are the key properties of 4,5-bis(benzylsulfanyl)benzene-1,2-dicarbonitrile?
4,5-bis(benzylsulfanyl)benzene-1,2-dicarbonitrile has a molecular weight of 372.52 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(benzylsulfanyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 15910844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).