2-hexylsulfonylacetonitrile

C8H15NO2S — CID 2817563

IUPAC2-hexylsulfonylacetonitrile
SMILESCCCCCCS(=O)(=O)CC#N
InChIInChI=1S/C8H15NO2S/c1-2-3-4-5-7-12(10,11)8-6-9/h2-5,7-8H2,1H3
InChIKeyCGKSNJYMJMDPQT-UHFFFAOYSA-N
MW189.28 g/mol
LogP1.51
Rot. Bonds6

About 2-hexylsulfonylacetonitrile

2-hexylsulfonylacetonitrile (PubChem CID 2817563) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 2-hexylsulfonylacetonitrile.

Molecular Properties

Compound Name2-hexylsulfonylacetonitrile
PubChem CID2817563
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name2-hexylsulfonylacetonitrile
SMILESCCCCCCS(=O)(=O)CC#N
InChIInChI=1S/C8H15NO2S/c1-2-3-4-5-7-12(10,11)8-6-9/h2-5,7-8H2,1H3
InChIKeyCGKSNJYMJMDPQT-UHFFFAOYSA-N
XLogP1.51
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-hexylsulfonylacetonitrile 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-hexylsulfonylacetonitrile?
The IUPAC name of 2-hexylsulfonylacetonitrile (CID 2817563) is 2-hexylsulfonylacetonitrile.
What is the SMILES notation for 2-hexylsulfonylacetonitrile?
The canonical SMILES for 2-hexylsulfonylacetonitrile is CCCCCCS(=O)(=O)CC#N.
What is the InChIKey of 2-hexylsulfonylacetonitrile?
The InChIKey is CGKSNJYMJMDPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-2-3-4-5-7-12(10,11)8-6-9/h2-5,7-8H2,1H3.
What are the key properties of 2-hexylsulfonylacetonitrile?
2-hexylsulfonylacetonitrile has a molecular weight of 189.28 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylsulfonylacetonitrile is sourced from PubChem (CID 2817563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).