(E)-1-chloro-4-methylsulfonylbut-2-ene

C5H9ClO2S — CID 55303707

IUPAC(E)-1-chloro-4-methylsulfonylbut-2-ene
SMILESCS(=O)(=O)C/C=C/CCl
InChIInChI=1S/C5H9ClO2S/c1-9(7,8)5-3-2-4-6/h2-3H,4-5H2,1H3/b3-2+
InChIKeyMOWJRJQHYNCFLW-NSCUHMNNSA-N
MW168.64 g/mol
LogP0.83
Rot. Bonds3

About (E)-1-chloro-4-methylsulfonylbut-2-ene

(E)-1-chloro-4-methylsulfonylbut-2-ene (PubChem CID 55303707) has the molecular formula C5H9ClO2S and a molecular weight of 168.64 g/mol. Its IUPAC name is (E)-1-chloro-4-methylsulfonylbut-2-ene.

Molecular Properties

Compound Name(E)-1-chloro-4-methylsulfonylbut-2-ene
PubChem CID55303707
Molecular FormulaC5H9ClO2S
Molecular Weight168.64 g/mol
Exact Mass168.00
IUPAC Name(E)-1-chloro-4-methylsulfonylbut-2-ene
SMILESCS(=O)(=O)C/C=C/CCl
InChIInChI=1S/C5H9ClO2S/c1-9(7,8)5-3-2-4-6/h2-3H,4-5H2,1H3/b3-2+
InChIKeyMOWJRJQHYNCFLW-NSCUHMNNSA-N
XLogP0.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.64
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-chloro-4-methylsulfonylbut-2-ene?
The IUPAC name of (E)-1-chloro-4-methylsulfonylbut-2-ene (CID 55303707) is (E)-1-chloro-4-methylsulfonylbut-2-ene.
What is the SMILES notation for (E)-1-chloro-4-methylsulfonylbut-2-ene?
The canonical SMILES for (E)-1-chloro-4-methylsulfonylbut-2-ene is CS(=O)(=O)C/C=C/CCl.
What is the InChIKey of (E)-1-chloro-4-methylsulfonylbut-2-ene?
The InChIKey is MOWJRJQHYNCFLW-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H9ClO2S/c1-9(7,8)5-3-2-4-6/h2-3H,4-5H2,1H3/b3-2+.
What are the key properties of (E)-1-chloro-4-methylsulfonylbut-2-ene?
(E)-1-chloro-4-methylsulfonylbut-2-ene has a molecular weight of 168.64 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-chloro-4-methylsulfonylbut-2-ene is sourced from PubChem (CID 55303707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).