4-(sulfanylmethyl)benzonitrile

C8H7NS — CID 10855633

IUPAC4-(sulfanylmethyl)benzonitrile
SMILESN#Cc1ccc(CS)cc1
InChIInChI=1S/C8H7NS/c9-5-7-1-3-8(6-10)4-2-7/h1-4,10H,6H2
InChIKeyNZKAHCXIOQIGCS-UHFFFAOYSA-N
MW149.22 g/mol
LogP1.99
Rot. Bonds1

About 4-(sulfanylmethyl)benzonitrile

4-(sulfanylmethyl)benzonitrile (PubChem CID 10855633) has the molecular formula C8H7NS and a molecular weight of 149.22 g/mol. Its IUPAC name is 4-(sulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(sulfanylmethyl)benzonitrile
PubChem CID10855633
Molecular FormulaC8H7NS
Molecular Weight149.22 g/mol
Exact Mass149.03
IUPAC Name4-(sulfanylmethyl)benzonitrile
SMILESN#Cc1ccc(CS)cc1
InChIInChI=1S/C8H7NS/c9-5-7-1-3-8(6-10)4-2-7/h1-4,10H,6H2
InChIKeyNZKAHCXIOQIGCS-UHFFFAOYSA-N
XLogP1.99
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 51.99
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-(sulfanylmethyl)benzonitrile?
The IUPAC name of 4-(sulfanylmethyl)benzonitrile (CID 10855633) is 4-(sulfanylmethyl)benzonitrile.
What is the SMILES notation for 4-(sulfanylmethyl)benzonitrile?
The canonical SMILES for 4-(sulfanylmethyl)benzonitrile is N#Cc1ccc(CS)cc1.
What is the InChIKey of 4-(sulfanylmethyl)benzonitrile?
The InChIKey is NZKAHCXIOQIGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS/c9-5-7-1-3-8(6-10)4-2-7/h1-4,10H,6H2.
What are the key properties of 4-(sulfanylmethyl)benzonitrile?
4-(sulfanylmethyl)benzonitrile has a molecular weight of 149.22 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(sulfanylmethyl)benzonitrile is sourced from PubChem (CID 10855633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).