4-methylsulfonylbut-2-enenitrile

C5H7NO2S — CID 123414028

IUPAC4-methylsulfonylbut-2-enenitrile
SMILESCS(=O)(=O)CC=CC#N
InChIInChI=1S/C5H7NO2S/c1-9(7,8)5-3-2-4-6/h2-3H,5H2,1H3
InChIKeyMVQFRIPBGHQHPW-UHFFFAOYSA-N
MW145.18 g/mol
LogP0.11
Rot. Bonds2

About 4-methylsulfonylbut-2-enenitrile

4-methylsulfonylbut-2-enenitrile (PubChem CID 123414028) has the molecular formula C5H7NO2S and a molecular weight of 145.18 g/mol. Its IUPAC name is 4-methylsulfonylbut-2-enenitrile.

Molecular Properties

Compound Name4-methylsulfonylbut-2-enenitrile
PubChem CID123414028
Molecular FormulaC5H7NO2S
Molecular Weight145.18 g/mol
Exact Mass145.02
IUPAC Name4-methylsulfonylbut-2-enenitrile
SMILESCS(=O)(=O)CC=CC#N
InChIInChI=1S/C5H7NO2S/c1-9(7,8)5-3-2-4-6/h2-3H,5H2,1H3
InChIKeyMVQFRIPBGHQHPW-UHFFFAOYSA-N
XLogP0.11
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonylbut-2-enenitrile?
The IUPAC name of 4-methylsulfonylbut-2-enenitrile (CID 123414028) is 4-methylsulfonylbut-2-enenitrile.
What is the SMILES notation for 4-methylsulfonylbut-2-enenitrile?
The canonical SMILES for 4-methylsulfonylbut-2-enenitrile is CS(=O)(=O)CC=CC#N.
What is the InChIKey of 4-methylsulfonylbut-2-enenitrile?
The InChIKey is MVQFRIPBGHQHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2S/c1-9(7,8)5-3-2-4-6/h2-3H,5H2,1H3.
What are the key properties of 4-methylsulfonylbut-2-enenitrile?
4-methylsulfonylbut-2-enenitrile has a molecular weight of 145.18 g/mol, XLogP of 0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonylbut-2-enenitrile is sourced from PubChem (CID 123414028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).