3-bromo-4-methylsulfonylbutan-2-ol

C5H11BrO3S — CID 12543469

IUPAC3-bromo-4-methylsulfonylbutan-2-ol
SMILESCC(O)C(Br)CS(C)(=O)=O
InChIInChI=1S/C5H11BrO3S/c1-4(7)5(6)3-10(2,8)9/h4-5,7H,3H2,1-2H3
InChIKeyOYSIGBKEUOIREH-UHFFFAOYSA-N
MW231.11 g/mol
LogP0.18
Rot. Bonds3

About 3-bromo-4-methylsulfonylbutan-2-ol

3-bromo-4-methylsulfonylbutan-2-ol (PubChem CID 12543469) has the molecular formula C5H11BrO3S and a molecular weight of 231.11 g/mol. Its IUPAC name is 3-bromo-4-methylsulfonylbutan-2-ol.

Molecular Properties

Compound Name3-bromo-4-methylsulfonylbutan-2-ol
PubChem CID12543469
Molecular FormulaC5H11BrO3S
Molecular Weight231.11 g/mol
Exact Mass229.96
IUPAC Name3-bromo-4-methylsulfonylbutan-2-ol
SMILESCC(O)C(Br)CS(C)(=O)=O
InChIInChI=1S/C5H11BrO3S/c1-4(7)5(6)3-10(2,8)9/h4-5,7H,3H2,1-2H3
InChIKeyOYSIGBKEUOIREH-UHFFFAOYSA-N
XLogP0.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.11
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-4-methylsulfonylbutan-2-ol?
The IUPAC name of 3-bromo-4-methylsulfonylbutan-2-ol (CID 12543469) is 3-bromo-4-methylsulfonylbutan-2-ol.
What is the SMILES notation for 3-bromo-4-methylsulfonylbutan-2-ol?
The canonical SMILES for 3-bromo-4-methylsulfonylbutan-2-ol is CC(O)C(Br)CS(C)(=O)=O.
What is the InChIKey of 3-bromo-4-methylsulfonylbutan-2-ol?
The InChIKey is OYSIGBKEUOIREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BrO3S/c1-4(7)5(6)3-10(2,8)9/h4-5,7H,3H2,1-2H3.
What are the key properties of 3-bromo-4-methylsulfonylbutan-2-ol?
3-bromo-4-methylsulfonylbutan-2-ol has a molecular weight of 231.11 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methylsulfonylbutan-2-ol is sourced from PubChem (CID 12543469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).