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

C9H8Br2OS — CID 130784428

IUPAC1-bromo-1-(4-bromo-3-sulfanylphenyl)propan-2-one
SMILESCC(=O)C(Br)c1ccc(Br)c(S)c1
InChIInChI=1S/C9H8Br2OS/c1-5(12)9(11)6-2-3-7(10)8(13)4-6/h2-4,9,13H,1H3
InChIKeyUCKQLADXTMRECB-UHFFFAOYSA-N
MW324.04 g/mol
LogP3.76
Rot. Bonds2

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

1-bromo-1-(4-bromo-3-sulfanylphenyl)propan-2-one (PubChem CID 130784428) has the molecular formula C9H8Br2OS and a molecular weight of 324.04 g/mol. Its IUPAC name is 1-bromo-1-(4-bromo-3-sulfanylphenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-1-(4-bromo-3-sulfanylphenyl)propan-2-one
PubChem CID130784428
Molecular FormulaC9H8Br2OS
Molecular Weight324.04 g/mol
Exact Mass321.87
IUPAC Name1-bromo-1-(4-bromo-3-sulfanylphenyl)propan-2-one
SMILESCC(=O)C(Br)c1ccc(Br)c(S)c1
InChIInChI=1S/C9H8Br2OS/c1-5(12)9(11)6-2-3-7(10)8(13)4-6/h2-4,9,13H,1H3
InChIKeyUCKQLADXTMRECB-UHFFFAOYSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.04
LogP ≤ 53.76
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

1-bromo-1-(4-chloro-3-sulfanylphenyl)propan-2-one
CID 89108281
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CID 131118771
1-bromo-1-[3-bromo-4-(difluoromethyl)phenyl]propan-2-one
CID 131555608
1-bromo-1-(3-iodo-4-methylsulfanylphenyl)propan-2-one
CID 130775084
4-(1-bromo-2-oxopropyl)phthalaldehyde
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1-bromo-1-(3-fluoro-5-sulfanylphenyl)propan-2-one
CID 130773628
1-bromo-1-(3-fluoro-4-methylsulfanylphenyl)propan-2-one
CID 130864227
5-(1-bromo-2-oxopropyl)-1,3-dihydrobenzimidazol-2-one
CID 116859823
4-(1-bromo-2-oxopropyl)benzoic acid
CID 130935678
2-[4-(1-bromo-2-oxopropyl)-2-methylphenyl]acetic acid
CID 131320344
1-(4-bromo-3-sulfanylphenyl)propan-2-one
CID 118835962
1-bromo-1-[3-(difluoromethyl)-4-iodophenyl]propan-2-one
CID 131491284

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-(4-bromo-3-sulfanylphenyl)propan-2-one?
The IUPAC name of 1-bromo-1-(4-bromo-3-sulfanylphenyl)propan-2-one (CID 130784428) is 1-bromo-1-(4-bromo-3-sulfanylphenyl)propan-2-one.
What is the SMILES notation for 1-bromo-1-(4-bromo-3-sulfanylphenyl)propan-2-one?
The canonical SMILES for 1-bromo-1-(4-bromo-3-sulfanylphenyl)propan-2-one is CC(=O)C(Br)c1ccc(Br)c(S)c1.
What is the InChIKey of 1-bromo-1-(4-bromo-3-sulfanylphenyl)propan-2-one?
The InChIKey is UCKQLADXTMRECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2OS/c1-5(12)9(11)6-2-3-7(10)8(13)4-6/h2-4,9,13H,1H3.
What are the key properties of 1-bromo-1-(4-bromo-3-sulfanylphenyl)propan-2-one?
1-bromo-1-(4-bromo-3-sulfanylphenyl)propan-2-one has a molecular weight of 324.04 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-(4-bromo-3-sulfanylphenyl)propan-2-one is sourced from PubChem (CID 130784428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).