2-hex-5-enylsulfonylacetonitrile

C8H13NO2S — CID 86010534

IUPAC2-hex-5-enylsulfonylacetonitrile
SMILESC=CCCCCS(=O)(=O)CC#N
InChIInChI=1S/C8H13NO2S/c1-2-3-4-5-7-12(10,11)8-6-9/h2H,1,3-5,7-8H2
InChIKeyYJPZMHHQRIYRMF-UHFFFAOYSA-N
MW187.26 g/mol
LogP1.28
Rot. Bonds6

About 2-hex-5-enylsulfonylacetonitrile

2-hex-5-enylsulfonylacetonitrile (PubChem CID 86010534) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 2-hex-5-enylsulfonylacetonitrile.

Molecular Properties

Compound Name2-hex-5-enylsulfonylacetonitrile
PubChem CID86010534
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name2-hex-5-enylsulfonylacetonitrile
SMILESC=CCCCCS(=O)(=O)CC#N
InChIInChI=1S/C8H13NO2S/c1-2-3-4-5-7-12(10,11)8-6-9/h2H,1,3-5,7-8H2
InChIKeyYJPZMHHQRIYRMF-UHFFFAOYSA-N
XLogP1.28
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-hex-5-enylsulfonylacetonitrile 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-(6,6,6-Trifluorohex-1-en-3-ylsulfonyl)acetonitrile
CID 174552719
6-Hex-5-enylsulfonylhex-1-ene
CID 11499601
2-(Methylsulfonyl)pent-4-enenitrile
CID 22082504
3-Prop-2-enylsulfonylpropanenitrile
CID 82181557
2-Pent-4-enylsulfonylacetonitrile
CID 86010476
2-Pentylsulfonylpent-4-enenitrile
CID 88102408
(E)-7-methylsulfonylhept-2-enenitrile
CID 90047007
7-Methylsulfonylhept-2-enenitrile
CID 123809446
(2S)-2-methylsulfonylpent-4-enenitrile
CID 129395230
(2R)-2-methylsulfonylpent-4-enenitrile
CID 129395231

Frequently Asked Questions

What is the IUPAC name of 2-hex-5-enylsulfonylacetonitrile?
The IUPAC name of 2-hex-5-enylsulfonylacetonitrile (CID 86010534) is 2-hex-5-enylsulfonylacetonitrile.
What is the SMILES notation for 2-hex-5-enylsulfonylacetonitrile?
The canonical SMILES for 2-hex-5-enylsulfonylacetonitrile is C=CCCCCS(=O)(=O)CC#N.
What is the InChIKey of 2-hex-5-enylsulfonylacetonitrile?
The InChIKey is YJPZMHHQRIYRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-2-3-4-5-7-12(10,11)8-6-9/h2H,1,3-5,7-8H2.
What are the key properties of 2-hex-5-enylsulfonylacetonitrile?
2-hex-5-enylsulfonylacetonitrile has a molecular weight of 187.26 g/mol, XLogP of 1.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-5-enylsulfonylacetonitrile is sourced from PubChem (CID 86010534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).