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

C5H9BrO2S — CID 89234977

IUPAC(E)-1-bromo-3-methylsulfonylbut-1-ene
SMILESCC(/C=C/Br)S(C)(=O)=O
InChIInChI=1S/C5H9BrO2S/c1-5(3-4-6)9(2,7)8/h3-5H,1-2H3/b4-3+
InChIKeyLCMDOUKSPMWPHY-ONEGZZNKSA-N
MW213.10 g/mol
LogP1.33
Rot. Bonds2

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

(E)-1-bromo-3-methylsulfonylbut-1-ene (PubChem CID 89234977) has the molecular formula C5H9BrO2S and a molecular weight of 213.10 g/mol. Its IUPAC name is (E)-1-bromo-3-methylsulfonylbut-1-ene.

Molecular Properties

Compound Name(E)-1-bromo-3-methylsulfonylbut-1-ene
PubChem CID89234977
Molecular FormulaC5H9BrO2S
Molecular Weight213.10 g/mol
Exact Mass211.95
IUPAC Name(E)-1-bromo-3-methylsulfonylbut-1-ene
SMILESCC(/C=C/Br)S(C)(=O)=O
InChIInChI=1S/C5H9BrO2S/c1-5(3-4-6)9(2,7)8/h3-5H,1-2H3/b4-3+
InChIKeyLCMDOUKSPMWPHY-ONEGZZNKSA-N
XLogP1.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.10
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-1-bromo-3-methylsulfonylbut-1-ene?
The IUPAC name of (E)-1-bromo-3-methylsulfonylbut-1-ene (CID 89234977) is (E)-1-bromo-3-methylsulfonylbut-1-ene.
What is the SMILES notation for (E)-1-bromo-3-methylsulfonylbut-1-ene?
The canonical SMILES for (E)-1-bromo-3-methylsulfonylbut-1-ene is CC(/C=C/Br)S(C)(=O)=O.
What is the InChIKey of (E)-1-bromo-3-methylsulfonylbut-1-ene?
The InChIKey is LCMDOUKSPMWPHY-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H9BrO2S/c1-5(3-4-6)9(2,7)8/h3-5H,1-2H3/b4-3+.
What are the key properties of (E)-1-bromo-3-methylsulfonylbut-1-ene?
(E)-1-bromo-3-methylsulfonylbut-1-ene has a molecular weight of 213.10 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-bromo-3-methylsulfonylbut-1-ene is sourced from PubChem (CID 89234977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).