2-(benzenesulfinyl)acetonitrile

C8H7NOS — CID 2825158

IUPAC2-(benzenesulfinyl)acetonitrile
SMILESN#CCS(=O)c1ccccc1
InChIInChI=1S/C8H7NOS/c9-6-7-11(10)8-4-2-1-3-5-8/h1-5H,7H2
InChIKeyCLVGMMLZSNSJCO-UHFFFAOYSA-N
MW165.22 g/mol
LogP1.32
Rot. Bonds2

About 2-(benzenesulfinyl)acetonitrile

2-(benzenesulfinyl)acetonitrile (PubChem CID 2825158) has the molecular formula C8H7NOS and a molecular weight of 165.22 g/mol. Its IUPAC name is 2-(benzenesulfinyl)acetonitrile.

Molecular Properties

Compound Name2-(benzenesulfinyl)acetonitrile
PubChem CID2825158
Molecular FormulaC8H7NOS
Molecular Weight165.22 g/mol
Exact Mass165.02
IUPAC Name2-(benzenesulfinyl)acetonitrile
SMILESN#CCS(=O)c1ccccc1
InChIInChI=1S/C8H7NOS/c9-6-7-11(10)8-4-2-1-3-5-8/h1-5H,7H2
InChIKeyCLVGMMLZSNSJCO-UHFFFAOYSA-N
XLogP1.32
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfinyl)acetonitrile?
The IUPAC name of 2-(benzenesulfinyl)acetonitrile (CID 2825158) is 2-(benzenesulfinyl)acetonitrile.
What is the SMILES notation for 2-(benzenesulfinyl)acetonitrile?
The canonical SMILES for 2-(benzenesulfinyl)acetonitrile is N#CCS(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfinyl)acetonitrile?
The InChIKey is CLVGMMLZSNSJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS/c9-6-7-11(10)8-4-2-1-3-5-8/h1-5H,7H2.
What are the key properties of 2-(benzenesulfinyl)acetonitrile?
2-(benzenesulfinyl)acetonitrile has a molecular weight of 165.22 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinyl)acetonitrile is sourced from PubChem (CID 2825158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).