2-(3-oxobutylsulfonyl)acetonitrile

C6H9NO3S — CID 82531516

IUPAC2-(3-oxobutylsulfonyl)acetonitrile
SMILESCC(=O)CCS(=O)(=O)CC#N
InChIInChI=1S/C6H9NO3S/c1-6(8)2-4-11(9,10)5-3-7/h2,4-5H2,1H3
InChIKeyZGSNLRVJVPSESO-UHFFFAOYSA-N
MW175.21 g/mol
LogP-0.10
Rot. Bonds4

About 2-(3-oxobutylsulfonyl)acetonitrile

2-(3-oxobutylsulfonyl)acetonitrile (PubChem CID 82531516) has the molecular formula C6H9NO3S and a molecular weight of 175.21 g/mol. Its IUPAC name is 2-(3-oxobutylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(3-oxobutylsulfonyl)acetonitrile
PubChem CID82531516
Molecular FormulaC6H9NO3S
Molecular Weight175.21 g/mol
Exact Mass175.03
IUPAC Name2-(3-oxobutylsulfonyl)acetonitrile
SMILESCC(=O)CCS(=O)(=O)CC#N
InChIInChI=1S/C6H9NO3S/c1-6(8)2-4-11(9,10)5-3-7/h2,4-5H2,1H3
InChIKeyZGSNLRVJVPSESO-UHFFFAOYSA-N
XLogP-0.10
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3-oxobutylsulfonyl)acetonitrile 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 2-(3-oxobutylsulfonyl)acetonitrile?
The IUPAC name of 2-(3-oxobutylsulfonyl)acetonitrile (CID 82531516) is 2-(3-oxobutylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(3-oxobutylsulfonyl)acetonitrile?
The canonical SMILES for 2-(3-oxobutylsulfonyl)acetonitrile is CC(=O)CCS(=O)(=O)CC#N.
What is the InChIKey of 2-(3-oxobutylsulfonyl)acetonitrile?
The InChIKey is ZGSNLRVJVPSESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3S/c1-6(8)2-4-11(9,10)5-3-7/h2,4-5H2,1H3.
What are the key properties of 2-(3-oxobutylsulfonyl)acetonitrile?
2-(3-oxobutylsulfonyl)acetonitrile has a molecular weight of 175.21 g/mol, XLogP of -0.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutylsulfonyl)acetonitrile is sourced from PubChem (CID 82531516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).