4-prop-2-enylsulfonylbutanenitrile

C7H11NO2S — CID 82183177

IUPAC4-prop-2-enylsulfonylbutanenitrile
SMILESC=CCS(=O)(=O)CCCC#N
InChIInChI=1S/C7H11NO2S/c1-2-6-11(9,10)7-4-3-5-8/h2H,1,3-4,6-7H2
InChIKeyUAHIYJKPQKOWQE-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.89
Rot. Bonds5

About 4-prop-2-enylsulfonylbutanenitrile

4-prop-2-enylsulfonylbutanenitrile (PubChem CID 82183177) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 4-prop-2-enylsulfonylbutanenitrile.

Molecular Properties

Compound Name4-prop-2-enylsulfonylbutanenitrile
PubChem CID82183177
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name4-prop-2-enylsulfonylbutanenitrile
SMILESC=CCS(=O)(=O)CCCC#N
InChIInChI=1S/C7H11NO2S/c1-2-6-11(9,10)7-4-3-5-8/h2H,1,3-4,6-7H2
InChIKeyUAHIYJKPQKOWQE-UHFFFAOYSA-N
XLogP0.89
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.89
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enylsulfonylbutanenitrile?
The IUPAC name of 4-prop-2-enylsulfonylbutanenitrile (CID 82183177) is 4-prop-2-enylsulfonylbutanenitrile.
What is the SMILES notation for 4-prop-2-enylsulfonylbutanenitrile?
The canonical SMILES for 4-prop-2-enylsulfonylbutanenitrile is C=CCS(=O)(=O)CCCC#N.
What is the InChIKey of 4-prop-2-enylsulfonylbutanenitrile?
The InChIKey is UAHIYJKPQKOWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-2-6-11(9,10)7-4-3-5-8/h2H,1,3-4,6-7H2.
What are the key properties of 4-prop-2-enylsulfonylbutanenitrile?
4-prop-2-enylsulfonylbutanenitrile has a molecular weight of 173.24 g/mol, XLogP of 0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enylsulfonylbutanenitrile is sourced from PubChem (CID 82183177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).