4-(4-sulfanylphenyl)benzonitrile

C13H9NS — CID 14795335

IUPAC4-(4-sulfanylphenyl)benzonitrile
SMILESN#Cc1ccc(-c2ccc(S)cc2)cc1
InChIInChI=1S/C13H9NS/c14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12/h1-8,15H
InChIKeyZZSHJNKMDIZSFY-UHFFFAOYSA-N
MW211.29 g/mol
LogP3.51
Rot. Bonds1

About 4-(4-sulfanylphenyl)benzonitrile

4-(4-sulfanylphenyl)benzonitrile (PubChem CID 14795335) has the molecular formula C13H9NS and a molecular weight of 211.29 g/mol. Its IUPAC name is 4-(4-sulfanylphenyl)benzonitrile.

Molecular Properties

Compound Name4-(4-sulfanylphenyl)benzonitrile
PubChem CID14795335
Molecular FormulaC13H9NS
Molecular Weight211.29 g/mol
Exact Mass211.05
IUPAC Name4-(4-sulfanylphenyl)benzonitrile
SMILESN#Cc1ccc(-c2ccc(S)cc2)cc1
InChIInChI=1S/C13H9NS/c14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12/h1-8,15H
InChIKeyZZSHJNKMDIZSFY-UHFFFAOYSA-N
XLogP3.51
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-sulfanylphenyl)benzonitrile?
The IUPAC name of 4-(4-sulfanylphenyl)benzonitrile (CID 14795335) is 4-(4-sulfanylphenyl)benzonitrile.
What is the SMILES notation for 4-(4-sulfanylphenyl)benzonitrile?
The canonical SMILES for 4-(4-sulfanylphenyl)benzonitrile is N#Cc1ccc(-c2ccc(S)cc2)cc1.
What is the InChIKey of 4-(4-sulfanylphenyl)benzonitrile?
The InChIKey is ZZSHJNKMDIZSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NS/c14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12/h1-8,15H.
What are the key properties of 4-(4-sulfanylphenyl)benzonitrile?
4-(4-sulfanylphenyl)benzonitrile has a molecular weight of 211.29 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-sulfanylphenyl)benzonitrile is sourced from PubChem (CID 14795335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).