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

C6H11ClO2S — CID 12572206

IUPAC(E)-1-chloro-2-methyl-4-methylsulfonylbut-2-ene
SMILESC/C(=C\CS(C)(=O)=O)CCl
InChIInChI=1S/C6H11ClO2S/c1-6(5-7)3-4-10(2,8)9/h3H,4-5H2,1-2H3/b6-3+
InChIKeyVRODQWKJOZIFMC-ZZXKWVIFSA-N
MW182.67 g/mol
LogP1.22
Rot. Bonds3

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

(E)-1-chloro-2-methyl-4-methylsulfonylbut-2-ene (PubChem CID 12572206) has the molecular formula C6H11ClO2S and a molecular weight of 182.67 g/mol. Its IUPAC name is (E)-1-chloro-2-methyl-4-methylsulfonylbut-2-ene.

Molecular Properties

Compound Name(E)-1-chloro-2-methyl-4-methylsulfonylbut-2-ene
PubChem CID12572206
Molecular FormulaC6H11ClO2S
Molecular Weight182.67 g/mol
Exact Mass182.02
IUPAC Name(E)-1-chloro-2-methyl-4-methylsulfonylbut-2-ene
SMILESC/C(=C\CS(C)(=O)=O)CCl
InChIInChI=1S/C6H11ClO2S/c1-6(5-7)3-4-10(2,8)9/h3H,4-5H2,1-2H3/b6-3+
InChIKeyVRODQWKJOZIFMC-ZZXKWVIFSA-N
XLogP1.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.67
LogP ≤ 51.22
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'}

Analyze (E)-1-chloro-2-methyl-4-methylsulfonylbut-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-methyl-1-methylsulfonylpent-2-ene
CID 143970798
(E)-3-chloro-2-methylprop-1-ene-1-sulfonamide
CID 55301289
(E)-3-fluoro-1-methylsulfonylpent-2-ene
CID 143311068
(E)-1-chloro-4-methylsulfonylbut-2-ene
CID 55303707
(Z,4S)-4-hydroxy-5-methyl-7-methylsulfonylhept-5-en-2-one
CID 101123113
11-chloro-6,10-dimethylundeca-5,9-dien-2-one
CID 173363850
(2E,6E)-1-chloro-2,6-dimethylocta-2,6-diene
CID 13409854
(Z)-1-chloro-2,6-dimethylhept-2-ene
CID 59072785
1-chloro-4-(4-chloro-3-methylbut-2-enyl)sulfanyloxysulfanyl-2-methylbut-2-ene
CID 174446588
dichloromethane;methanesulfonic acid
CID 22465915
(E)-1,5-dichloro-4-methylpent-3-en-2-one
CID 5367734
(2E,4E,6E)-1,8-dichloro-2,7-dimethylocta-2,4,6-triene
CID 58098457

Frequently Asked Questions

What is the IUPAC name of (E)-1-chloro-2-methyl-4-methylsulfonylbut-2-ene?
The IUPAC name of (E)-1-chloro-2-methyl-4-methylsulfonylbut-2-ene (CID 12572206) is (E)-1-chloro-2-methyl-4-methylsulfonylbut-2-ene.
What is the SMILES notation for (E)-1-chloro-2-methyl-4-methylsulfonylbut-2-ene?
The canonical SMILES for (E)-1-chloro-2-methyl-4-methylsulfonylbut-2-ene is C/C(=C\CS(C)(=O)=O)CCl.
What is the InChIKey of (E)-1-chloro-2-methyl-4-methylsulfonylbut-2-ene?
The InChIKey is VRODQWKJOZIFMC-ZZXKWVIFSA-N. The full InChI is InChI=1S/C6H11ClO2S/c1-6(5-7)3-4-10(2,8)9/h3H,4-5H2,1-2H3/b6-3+.
What are the key properties of (E)-1-chloro-2-methyl-4-methylsulfonylbut-2-ene?
(E)-1-chloro-2-methyl-4-methylsulfonylbut-2-ene has a molecular weight of 182.67 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-chloro-2-methyl-4-methylsulfonylbut-2-ene is sourced from PubChem (CID 12572206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).