4-methylsulfonylbutanenitrile

C5H9NO2S — CID 24807014

IUPAC4-methylsulfonylbutanenitrile
SMILESCS(=O)(=O)CCCC#N
InChIInChI=1S/C5H9NO2S/c1-9(7,8)5-3-2-4-6/h2-3,5H2,1H3
InChIKeyGFRFYHPRAPQIIX-UHFFFAOYSA-N
MW147.20 g/mol
LogP0.33
Rot. Bonds3

About 4-methylsulfonylbutanenitrile

4-methylsulfonylbutanenitrile (PubChem CID 24807014) has the molecular formula C5H9NO2S and a molecular weight of 147.20 g/mol. Its IUPAC name is 4-methylsulfonylbutanenitrile.

Molecular Properties

Compound Name4-methylsulfonylbutanenitrile
PubChem CID24807014
Molecular FormulaC5H9NO2S
Molecular Weight147.20 g/mol
Exact Mass147.04
IUPAC Name4-methylsulfonylbutanenitrile
SMILESCS(=O)(=O)CCCC#N
InChIInChI=1S/C5H9NO2S/c1-9(7,8)5-3-2-4-6/h2-3,5H2,1H3
InChIKeyGFRFYHPRAPQIIX-UHFFFAOYSA-N
XLogP0.33
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonylbutanenitrile?
The IUPAC name of 4-methylsulfonylbutanenitrile (CID 24807014) is 4-methylsulfonylbutanenitrile.
What is the SMILES notation for 4-methylsulfonylbutanenitrile?
The canonical SMILES for 4-methylsulfonylbutanenitrile is CS(=O)(=O)CCCC#N.
What is the InChIKey of 4-methylsulfonylbutanenitrile?
The InChIKey is GFRFYHPRAPQIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S/c1-9(7,8)5-3-2-4-6/h2-3,5H2,1H3.
What are the key properties of 4-methylsulfonylbutanenitrile?
4-methylsulfonylbutanenitrile has a molecular weight of 147.20 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonylbutanenitrile is sourced from PubChem (CID 24807014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).