3-methylsulfonylprop-2-enenitrile

C4H5NO2S — CID 54217755

IUPAC3-methylsulfonylprop-2-enenitrile
SMILESCS(=O)(=O)C=CC#N
InChIInChI=1S/C4H5NO2S/c1-8(6,7)4-2-3-5/h2,4H,1H3
InChIKeyQAJYKGIAZXWHAX-UHFFFAOYSA-N
MW131.16 g/mol
LogP0.07
Rot. Bonds1

About 3-methylsulfonylprop-2-enenitrile

3-methylsulfonylprop-2-enenitrile (PubChem CID 54217755) has the molecular formula C4H5NO2S and a molecular weight of 131.16 g/mol. Its IUPAC name is 3-methylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-methylsulfonylprop-2-enenitrile
PubChem CID54217755
Molecular FormulaC4H5NO2S
Molecular Weight131.16 g/mol
Exact Mass131.00
IUPAC Name3-methylsulfonylprop-2-enenitrile
SMILESCS(=O)(=O)C=CC#N
InChIInChI=1S/C4H5NO2S/c1-8(6,7)4-2-3-5/h2,4H,1H3
InChIKeyQAJYKGIAZXWHAX-UHFFFAOYSA-N
XLogP0.07
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.16
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methylsulfonylprop-2-enenitrile 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 3-methylsulfonylprop-2-enenitrile?
The IUPAC name of 3-methylsulfonylprop-2-enenitrile (CID 54217755) is 3-methylsulfonylprop-2-enenitrile.
What is the SMILES notation for 3-methylsulfonylprop-2-enenitrile?
The canonical SMILES for 3-methylsulfonylprop-2-enenitrile is CS(=O)(=O)C=CC#N.
What is the InChIKey of 3-methylsulfonylprop-2-enenitrile?
The InChIKey is QAJYKGIAZXWHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2S/c1-8(6,7)4-2-3-5/h2,4H,1H3.
What are the key properties of 3-methylsulfonylprop-2-enenitrile?
3-methylsulfonylprop-2-enenitrile has a molecular weight of 131.16 g/mol, XLogP of 0.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylprop-2-enenitrile is sourced from PubChem (CID 54217755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).