3-bromo-1-sulfanylpentan-2-one

C5H9BrOS — CID 87960165

IUPAC3-bromo-1-sulfanylpentan-2-one
SMILESCCC(Br)C(=O)CS
InChIInChI=1S/C5H9BrOS/c1-2-4(6)5(7)3-8/h4,8H,2-3H2,1H3
InChIKeyRSHUBHBVLGWZEK-UHFFFAOYSA-N
MW197.10 g/mol
LogP1.66
Rot. Bonds3

About 3-bromo-1-sulfanylpentan-2-one

3-bromo-1-sulfanylpentan-2-one (PubChem CID 87960165) has the molecular formula C5H9BrOS and a molecular weight of 197.10 g/mol. Its IUPAC name is 3-bromo-1-sulfanylpentan-2-one.

Molecular Properties

Compound Name3-bromo-1-sulfanylpentan-2-one
PubChem CID87960165
Molecular FormulaC5H9BrOS
Molecular Weight197.10 g/mol
Exact Mass195.96
IUPAC Name3-bromo-1-sulfanylpentan-2-one
SMILESCCC(Br)C(=O)CS
InChIInChI=1S/C5H9BrOS/c1-2-4(6)5(7)3-8/h4,8H,2-3H2,1H3
InChIKeyRSHUBHBVLGWZEK-UHFFFAOYSA-N
XLogP1.66
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.10
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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2-bromoacetic acid;2-bromobutanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-sulfanylpentan-2-one?
The IUPAC name of 3-bromo-1-sulfanylpentan-2-one (CID 87960165) is 3-bromo-1-sulfanylpentan-2-one.
What is the SMILES notation for 3-bromo-1-sulfanylpentan-2-one?
The canonical SMILES for 3-bromo-1-sulfanylpentan-2-one is CCC(Br)C(=O)CS.
What is the InChIKey of 3-bromo-1-sulfanylpentan-2-one?
The InChIKey is RSHUBHBVLGWZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrOS/c1-2-4(6)5(7)3-8/h4,8H,2-3H2,1H3.
What are the key properties of 3-bromo-1-sulfanylpentan-2-one?
3-bromo-1-sulfanylpentan-2-one has a molecular weight of 197.10 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-sulfanylpentan-2-one is sourced from PubChem (CID 87960165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).