2-(benzenesulfonyl)-4-(oxiran-2-yl)butanenitrile

C12H13NO3S — CID 10332399

IUPAC2-(benzenesulfonyl)-4-(oxiran-2-yl)butanenitrile
SMILESN#CC(CCC1CO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13NO3S/c13-8-12(7-6-10-9-16-10)17(14,15)11-4-2-1-3-5-11/h1-5,10,12H,6-7,9H2
InChIKeyUNNZNDMBKROLSQ-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.53
Rot. Bonds5

About 2-(benzenesulfonyl)-4-(oxiran-2-yl)butanenitrile

2-(benzenesulfonyl)-4-(oxiran-2-yl)butanenitrile (PubChem CID 10332399) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-4-(oxiran-2-yl)butanenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-4-(oxiran-2-yl)butanenitrile
PubChem CID10332399
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name2-(benzenesulfonyl)-4-(oxiran-2-yl)butanenitrile
SMILESN#CC(CCC1CO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13NO3S/c13-8-12(7-6-10-9-16-10)17(14,15)11-4-2-1-3-5-11/h1-5,10,12H,6-7,9H2
InChIKeyUNNZNDMBKROLSQ-UHFFFAOYSA-N
XLogP1.53
TPSA70.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-(benzenesulfonyl)-4-(oxiran-2-yl)butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-(Phenylsulfonyl)ethyl)oxirane
CID 11356304
2-[(Phenylsulfonyl)methyl]oxirane
CID 11356071
4-(Benzenesulfonyl)butanenitrile
CID 9548462
2-(Benzenesulfonyl)-3-propyloxirane
CID 14532897
2-[(Phenylsulfinyl)methyl]oxirane
CID 545144
Phenylsulfonyloxirane
CID 13896919
2-(Benzenesulfonyl)octa-6,7-dienenitrile
CID 11021655
(2S)-2-(benzenesulfonyl)oxirane
CID 13896920
2-[4-(Benzenesulfonyl)butyl]oxirane
CID 13925744
3-(Benzenesulfonyl)-2-ethenyloxane-3-carbonitrile
CID 15437500
2-(Benzenesulfonyl)-5-propa-1,2-dienoxypentanenitrile
CID 15437506
2-(Benzenesulfonyl)-3-prop-2-enyloxirane
CID 46901479

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-4-(oxiran-2-yl)butanenitrile?
The IUPAC name of 2-(benzenesulfonyl)-4-(oxiran-2-yl)butanenitrile (CID 10332399) is 2-(benzenesulfonyl)-4-(oxiran-2-yl)butanenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-4-(oxiran-2-yl)butanenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-4-(oxiran-2-yl)butanenitrile is N#CC(CCC1CO1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-4-(oxiran-2-yl)butanenitrile?
The InChIKey is UNNZNDMBKROLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c13-8-12(7-6-10-9-16-10)17(14,15)11-4-2-1-3-5-11/h1-5,10,12H,6-7,9H2.
What are the key properties of 2-(benzenesulfonyl)-4-(oxiran-2-yl)butanenitrile?
2-(benzenesulfonyl)-4-(oxiran-2-yl)butanenitrile has a molecular weight of 251.31 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-4-(oxiran-2-yl)butanenitrile is sourced from PubChem (CID 10332399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).