3-prop-2-enylsulfonylpropanenitrile

C6H9NO2S — CID 82181557

IUPAC3-prop-2-enylsulfonylpropanenitrile
SMILESC=CCS(=O)(=O)CCC#N
InChIInChI=1S/C6H9NO2S/c1-2-5-10(8,9)6-3-4-7/h2H,1,3,5-6H2
InChIKeyJROFEKDMRQFNLJ-UHFFFAOYSA-N
MW159.21 g/mol
LogP0.50
Rot. Bonds4

About 3-prop-2-enylsulfonylpropanenitrile

3-prop-2-enylsulfonylpropanenitrile (PubChem CID 82181557) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is 3-prop-2-enylsulfonylpropanenitrile.

Molecular Properties

Compound Name3-prop-2-enylsulfonylpropanenitrile
PubChem CID82181557
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name3-prop-2-enylsulfonylpropanenitrile
SMILESC=CCS(=O)(=O)CCC#N
InChIInChI=1S/C6H9NO2S/c1-2-5-10(8,9)6-3-4-7/h2H,1,3,5-6H2
InChIKeyJROFEKDMRQFNLJ-UHFFFAOYSA-N
XLogP0.50
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enylsulfonylpropanenitrile?
The IUPAC name of 3-prop-2-enylsulfonylpropanenitrile (CID 82181557) is 3-prop-2-enylsulfonylpropanenitrile.
What is the SMILES notation for 3-prop-2-enylsulfonylpropanenitrile?
The canonical SMILES for 3-prop-2-enylsulfonylpropanenitrile is C=CCS(=O)(=O)CCC#N.
What is the InChIKey of 3-prop-2-enylsulfonylpropanenitrile?
The InChIKey is JROFEKDMRQFNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-2-5-10(8,9)6-3-4-7/h2H,1,3,5-6H2.
What are the key properties of 3-prop-2-enylsulfonylpropanenitrile?
3-prop-2-enylsulfonylpropanenitrile has a molecular weight of 159.21 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylsulfonylpropanenitrile is sourced from PubChem (CID 82181557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).