2-butylsulfonylprop-2-enenitrile

C7H11NO2S — CID 102248800

IUPAC2-butylsulfonylprop-2-enenitrile
SMILESC=C(C#N)S(=O)(=O)CCCC
InChIInChI=1S/C7H11NO2S/c1-3-4-5-11(9,10)7(2)6-8/h2-5H2,1H3
InChIKeyBSRAEOOEIOFKMP-UHFFFAOYSA-N
MW173.24 g/mol
LogP1.24
Rot. Bonds4

About 2-butylsulfonylprop-2-enenitrile

2-butylsulfonylprop-2-enenitrile (PubChem CID 102248800) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 2-butylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name2-butylsulfonylprop-2-enenitrile
PubChem CID102248800
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name2-butylsulfonylprop-2-enenitrile
SMILESC=C(C#N)S(=O)(=O)CCCC
InChIInChI=1S/C7H11NO2S/c1-3-4-5-11(9,10)7(2)6-8/h2-5H2,1H3
InChIKeyBSRAEOOEIOFKMP-UHFFFAOYSA-N
XLogP1.24
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-butylsulfonylprop-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 2-butylsulfonylprop-2-enenitrile?
The IUPAC name of 2-butylsulfonylprop-2-enenitrile (CID 102248800) is 2-butylsulfonylprop-2-enenitrile.
What is the SMILES notation for 2-butylsulfonylprop-2-enenitrile?
The canonical SMILES for 2-butylsulfonylprop-2-enenitrile is C=C(C#N)S(=O)(=O)CCCC.
What is the InChIKey of 2-butylsulfonylprop-2-enenitrile?
The InChIKey is BSRAEOOEIOFKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-3-4-5-11(9,10)7(2)6-8/h2-5H2,1H3.
What are the key properties of 2-butylsulfonylprop-2-enenitrile?
2-butylsulfonylprop-2-enenitrile has a molecular weight of 173.24 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfonylprop-2-enenitrile is sourced from PubChem (CID 102248800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).