(E)-3-bromo-1-methylsulfonylprop-1-ene

C4H7BrO2S — CID 12817185

IUPAC(E)-3-bromo-1-methylsulfonylprop-1-ene
SMILESCS(=O)(=O)/C=C/CBr
InChIInChI=1S/C4H7BrO2S/c1-8(6,7)4-2-3-5/h2,4H,3H2,1H3/b4-2+
InChIKeyOVAXXBFZRNVDJL-DUXPYHPUSA-N
MW199.07 g/mol
LogP0.94
Rot. Bonds2

About (E)-3-bromo-1-methylsulfonylprop-1-ene

(E)-3-bromo-1-methylsulfonylprop-1-ene (PubChem CID 12817185) has the molecular formula C4H7BrO2S and a molecular weight of 199.07 g/mol. Its IUPAC name is (E)-3-bromo-1-methylsulfonylprop-1-ene.

Molecular Properties

Compound Name(E)-3-bromo-1-methylsulfonylprop-1-ene
PubChem CID12817185
Molecular FormulaC4H7BrO2S
Molecular Weight199.07 g/mol
Exact Mass197.94
IUPAC Name(E)-3-bromo-1-methylsulfonylprop-1-ene
SMILESCS(=O)(=O)/C=C/CBr
InChIInChI=1S/C4H7BrO2S/c1-8(6,7)4-2-3-5/h2,4H,3H2,1H3/b4-2+
InChIKeyOVAXXBFZRNVDJL-DUXPYHPUSA-N
XLogP0.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.07
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1E,3E)-1-(bromomethylsulfonyl)penta-1,3-diene
CID 13658489
(1E)-3-bromo-1-trifluoromethanesulfonylprop-1-ene
CID 168023251
(1E)-3-bromo-1-(2-methylpropane-2-sulfonyl)prop-1-ene
CID 18736951
2-(1-Bromoprop-2-enylsulfonyl)-2-methylpropane
CID 19348999
(E)-1-(bromomethylsulfonyl)pent-1-ene
CID 20240565
1-(Bromomethylsulfonyl)pent-1-ene
CID 53684648
3-Bromo-1-methylsulfonylprop-1-ene
CID 54171021
2-(3-Bromoprop-1-enylsulfonyl)-2-methylpropane
CID 54215512
1-(Bromomethylsulfonyl)penta-1,3-diene
CID 54261628
1-Bromo-4-methylsulfonylbut-2-ene
CID 57108704
1-[(E)-3-bromoprop-1-enyl]sulfonylbutane
CID 88188820
(Z)-3-Bromo-1-(methylsulfonyl)prop-1-ene
CID 88758776

Frequently Asked Questions

What is the IUPAC name of (E)-3-bromo-1-methylsulfonylprop-1-ene?
The IUPAC name of (E)-3-bromo-1-methylsulfonylprop-1-ene (CID 12817185) is (E)-3-bromo-1-methylsulfonylprop-1-ene.
What is the SMILES notation for (E)-3-bromo-1-methylsulfonylprop-1-ene?
The canonical SMILES for (E)-3-bromo-1-methylsulfonylprop-1-ene is CS(=O)(=O)/C=C/CBr.
What is the InChIKey of (E)-3-bromo-1-methylsulfonylprop-1-ene?
The InChIKey is OVAXXBFZRNVDJL-DUXPYHPUSA-N. The full InChI is InChI=1S/C4H7BrO2S/c1-8(6,7)4-2-3-5/h2,4H,3H2,1H3/b4-2+.
What are the key properties of (E)-3-bromo-1-methylsulfonylprop-1-ene?
(E)-3-bromo-1-methylsulfonylprop-1-ene has a molecular weight of 199.07 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-bromo-1-methylsulfonylprop-1-ene is sourced from PubChem (CID 12817185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).