(E)-2-methylsulfonylbut-2-enenitrile

C5H7NO2S — CID 23579888

IUPAC(E)-2-methylsulfonylbut-2-enenitrile
SMILESC/C=C(\C#N)S(C)(=O)=O
InChIInChI=1S/C5H7NO2S/c1-3-5(4-6)9(2,7)8/h3H,1-2H3/b5-3+
InChIKeyGCIYDKKLLJLEJI-HWKANZROSA-N
MW145.18 g/mol
LogP0.46
Rot. Bonds1

About (E)-2-methylsulfonylbut-2-enenitrile

(E)-2-methylsulfonylbut-2-enenitrile (PubChem CID 23579888) has the molecular formula C5H7NO2S and a molecular weight of 145.18 g/mol. Its IUPAC name is (E)-2-methylsulfonylbut-2-enenitrile.

Molecular Properties

Compound Name(E)-2-methylsulfonylbut-2-enenitrile
PubChem CID23579888
Molecular FormulaC5H7NO2S
Molecular Weight145.18 g/mol
Exact Mass145.02
IUPAC Name(E)-2-methylsulfonylbut-2-enenitrile
SMILESC/C=C(\C#N)S(C)(=O)=O
InChIInChI=1S/C5H7NO2S/c1-3-5(4-6)9(2,7)8/h3H,1-2H3/b5-3+
InChIKeyGCIYDKKLLJLEJI-HWKANZROSA-N
XLogP0.46
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 50.46
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 (E)-2-methylsulfonylbut-2-enenitrile?
The IUPAC name of (E)-2-methylsulfonylbut-2-enenitrile (CID 23579888) is (E)-2-methylsulfonylbut-2-enenitrile.
What is the SMILES notation for (E)-2-methylsulfonylbut-2-enenitrile?
The canonical SMILES for (E)-2-methylsulfonylbut-2-enenitrile is C/C=C(\C#N)S(C)(=O)=O.
What is the InChIKey of (E)-2-methylsulfonylbut-2-enenitrile?
The InChIKey is GCIYDKKLLJLEJI-HWKANZROSA-N. The full InChI is InChI=1S/C5H7NO2S/c1-3-5(4-6)9(2,7)8/h3H,1-2H3/b5-3+.
What are the key properties of (E)-2-methylsulfonylbut-2-enenitrile?
(E)-2-methylsulfonylbut-2-enenitrile has a molecular weight of 145.18 g/mol, XLogP of 0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methylsulfonylbut-2-enenitrile is sourced from PubChem (CID 23579888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).