2-bromo-1-phenyl-2-sulfanylpropan-1-one

C9H9BrOS — CID 23463078

IUPAC2-bromo-1-phenyl-2-sulfanylpropan-1-one
SMILESCC(S)(Br)C(=O)c1ccccc1
InChIInChI=1S/C9H9BrOS/c1-9(10,12)8(11)7-5-3-2-4-6-7/h2-6,12H,1H3
InChIKeyCRFWCZHIFWGLEA-UHFFFAOYSA-N
MW245.14 g/mol
LogP2.91
Rot. Bonds2

About 2-bromo-1-phenyl-2-sulfanylpropan-1-one

2-bromo-1-phenyl-2-sulfanylpropan-1-one (PubChem CID 23463078) has the molecular formula C9H9BrOS and a molecular weight of 245.14 g/mol. Its IUPAC name is 2-bromo-1-phenyl-2-sulfanylpropan-1-one.

Molecular Properties

Compound Name2-bromo-1-phenyl-2-sulfanylpropan-1-one
PubChem CID23463078
Molecular FormulaC9H9BrOS
Molecular Weight245.14 g/mol
Exact Mass243.96
IUPAC Name2-bromo-1-phenyl-2-sulfanylpropan-1-one
SMILESCC(S)(Br)C(=O)c1ccccc1
InChIInChI=1S/C9H9BrOS/c1-9(10,12)8(11)7-5-3-2-4-6-7/h2-6,12H,1H3
InChIKeyCRFWCZHIFWGLEA-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
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

ethane;2,2,2-tribromo-1-phenylethanone
CID 159508588
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
2-benzoyl-2,3-dihydroxy-3-methylbutanedioic acid
CID 141115442
2-methyl-2-[(2-methyl-1-oxo-1-phenylpropan-2-yl)diazenyl]-1-phenylpropan-1-one
CID 12576841
(2R)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoic acid
CID 97115094
1-phenylethanone;2,2,2-tribromo-1-phenylethanone
CID 23466177
2-methyl-2-methylsulfanyl-1-phenylpropan-1-one
CID 19001344
2-hydroxy-3-methoxy-2,3-dimethyl-1-phenylbutan-1-one
CID 19878470
2,2-dimethylpropane;diphenylmethanone
CID 159191976
(2S)-3-bromo-2-methyl-1,2-diphenylpropan-1-one
CID 139043134
(2S)-2-benzoyl-2,3,3-trimethylbutanedioic acid
CID 175533382
2,2-dimethyl-1-phenylbut-3-en-1-one
CID 569795

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-phenyl-2-sulfanylpropan-1-one?
The IUPAC name of 2-bromo-1-phenyl-2-sulfanylpropan-1-one (CID 23463078) is 2-bromo-1-phenyl-2-sulfanylpropan-1-one.
What is the SMILES notation for 2-bromo-1-phenyl-2-sulfanylpropan-1-one?
The canonical SMILES for 2-bromo-1-phenyl-2-sulfanylpropan-1-one is CC(S)(Br)C(=O)c1ccccc1.
What is the InChIKey of 2-bromo-1-phenyl-2-sulfanylpropan-1-one?
The InChIKey is CRFWCZHIFWGLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrOS/c1-9(10,12)8(11)7-5-3-2-4-6-7/h2-6,12H,1H3.
What are the key properties of 2-bromo-1-phenyl-2-sulfanylpropan-1-one?
2-bromo-1-phenyl-2-sulfanylpropan-1-one has a molecular weight of 245.14 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-phenyl-2-sulfanylpropan-1-one is sourced from PubChem (CID 23463078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).