1-bromo-3-methylsulfonylpropan-2-ol

C4H9BrO3S — CID 12767898

IUPAC1-bromo-3-methylsulfonylpropan-2-ol
SMILESCS(=O)(=O)CC(O)CBr
InChIInChI=1S/C4H9BrO3S/c1-9(7,8)3-4(6)2-5/h4,6H,2-3H2,1H3
InChIKeyOUDLMBJKQKGOBZ-UHFFFAOYSA-N
MW217.08 g/mol
LogP-0.21
Rot. Bonds3

About 1-bromo-3-methylsulfonylpropan-2-ol

1-bromo-3-methylsulfonylpropan-2-ol (PubChem CID 12767898) has the molecular formula C4H9BrO3S and a molecular weight of 217.08 g/mol. Its IUPAC name is 1-bromo-3-methylsulfonylpropan-2-ol.

Molecular Properties

Compound Name1-bromo-3-methylsulfonylpropan-2-ol
PubChem CID12767898
Molecular FormulaC4H9BrO3S
Molecular Weight217.08 g/mol
Exact Mass215.95
IUPAC Name1-bromo-3-methylsulfonylpropan-2-ol
SMILESCS(=O)(=O)CC(O)CBr
InChIInChI=1S/C4H9BrO3S/c1-9(7,8)3-4(6)2-5/h4,6H,2-3H2,1H3
InChIKeyOUDLMBJKQKGOBZ-UHFFFAOYSA-N
XLogP-0.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.08
LogP ≤ 5-0.21
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 1-bromo-3-methylsulfonylpropan-2-ol?
The IUPAC name of 1-bromo-3-methylsulfonylpropan-2-ol (CID 12767898) is 1-bromo-3-methylsulfonylpropan-2-ol.
What is the SMILES notation for 1-bromo-3-methylsulfonylpropan-2-ol?
The canonical SMILES for 1-bromo-3-methylsulfonylpropan-2-ol is CS(=O)(=O)CC(O)CBr.
What is the InChIKey of 1-bromo-3-methylsulfonylpropan-2-ol?
The InChIKey is OUDLMBJKQKGOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BrO3S/c1-9(7,8)3-4(6)2-5/h4,6H,2-3H2,1H3.
What are the key properties of 1-bromo-3-methylsulfonylpropan-2-ol?
1-bromo-3-methylsulfonylpropan-2-ol has a molecular weight of 217.08 g/mol, XLogP of -0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylsulfonylpropan-2-ol is sourced from PubChem (CID 12767898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).