3-bromo-2-methylsulfonylprop-1-ene

C4H7BrO2S — CID 10608051

IUPAC3-bromo-2-methylsulfonylprop-1-ene
SMILESC=C(CBr)S(C)(=O)=O
InChIInChI=1S/C4H7BrO2S/c1-4(3-5)8(2,6)7/h1,3H2,2H3
InChIKeyBHHNODUNPZMZCX-UHFFFAOYSA-N
MW199.07 g/mol
LogP0.94
Rot. Bonds2

About 3-bromo-2-methylsulfonylprop-1-ene

3-bromo-2-methylsulfonylprop-1-ene (PubChem CID 10608051) has the molecular formula C4H7BrO2S and a molecular weight of 199.07 g/mol. Its IUPAC name is 3-bromo-2-methylsulfonylprop-1-ene.

Molecular Properties

Compound Name3-bromo-2-methylsulfonylprop-1-ene
PubChem CID10608051
Molecular FormulaC4H7BrO2S
Molecular Weight199.07 g/mol
Exact Mass197.94
IUPAC Name3-bromo-2-methylsulfonylprop-1-ene
SMILESC=C(CBr)S(C)(=O)=O
InChIInChI=1S/C4H7BrO2S/c1-4(3-5)8(2,6)7/h1,3H2,2H3
InChIKeyBHHNODUNPZMZCX-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methylsulfonylprop-1-ene?
The IUPAC name of 3-bromo-2-methylsulfonylprop-1-ene (CID 10608051) is 3-bromo-2-methylsulfonylprop-1-ene.
What is the SMILES notation for 3-bromo-2-methylsulfonylprop-1-ene?
The canonical SMILES for 3-bromo-2-methylsulfonylprop-1-ene is C=C(CBr)S(C)(=O)=O.
What is the InChIKey of 3-bromo-2-methylsulfonylprop-1-ene?
The InChIKey is BHHNODUNPZMZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BrO2S/c1-4(3-5)8(2,6)7/h1,3H2,2H3.
What are the key properties of 3-bromo-2-methylsulfonylprop-1-ene?
3-bromo-2-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 3-bromo-2-methylsulfonylprop-1-ene is sourced from PubChem (CID 10608051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).