1-(4-bromo-3-sulfanylphenyl)propan-2-one

C9H9BrOS — CID 118835962

IUPAC1-(4-bromo-3-sulfanylphenyl)propan-2-one
SMILESCC(=O)Cc1ccc(Br)c(S)c1
InChIInChI=1S/C9H9BrOS/c1-6(11)4-7-2-3-8(10)9(12)5-7/h2-3,5,12H,4H2,1H3
InChIKeyZDIKKDJLFMAQEB-UHFFFAOYSA-N
MW245.14 g/mol
LogP2.87
Rot. Bonds2

About 1-(4-bromo-3-sulfanylphenyl)propan-2-one

1-(4-bromo-3-sulfanylphenyl)propan-2-one (PubChem CID 118835962) has the molecular formula C9H9BrOS and a molecular weight of 245.14 g/mol. Its IUPAC name is 1-(4-bromo-3-sulfanylphenyl)propan-2-one.

Molecular Properties

Compound Name1-(4-bromo-3-sulfanylphenyl)propan-2-one
PubChem CID118835962
Molecular FormulaC9H9BrOS
Molecular Weight245.14 g/mol
Exact Mass243.96
IUPAC Name1-(4-bromo-3-sulfanylphenyl)propan-2-one
SMILESCC(=O)Cc1ccc(Br)c(S)c1
InChIInChI=1S/C9H9BrOS/c1-6(11)4-7-2-3-8(10)9(12)5-7/h2-3,5,12H,4H2,1H3
InChIKeyZDIKKDJLFMAQEB-UHFFFAOYSA-N
XLogP2.87
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.14
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-sulfanylphenyl)propan-2-one?
The IUPAC name of 1-(4-bromo-3-sulfanylphenyl)propan-2-one (CID 118835962) is 1-(4-bromo-3-sulfanylphenyl)propan-2-one.
What is the SMILES notation for 1-(4-bromo-3-sulfanylphenyl)propan-2-one?
The canonical SMILES for 1-(4-bromo-3-sulfanylphenyl)propan-2-one is CC(=O)Cc1ccc(Br)c(S)c1.
What is the InChIKey of 1-(4-bromo-3-sulfanylphenyl)propan-2-one?
The InChIKey is ZDIKKDJLFMAQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrOS/c1-6(11)4-7-2-3-8(10)9(12)5-7/h2-3,5,12H,4H2,1H3.
What are the key properties of 1-(4-bromo-3-sulfanylphenyl)propan-2-one?
1-(4-bromo-3-sulfanylphenyl)propan-2-one has a molecular weight of 245.14 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-sulfanylphenyl)propan-2-one is sourced from PubChem (CID 118835962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).