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

C9H8Br2OS — CID 130894138

IUPAC1-bromo-3-(4-bromo-3-sulfanylphenyl)propan-2-one
SMILESO=C(CBr)Cc1ccc(Br)c(S)c1
InChIInChI=1S/C9H8Br2OS/c10-5-7(12)3-6-1-2-8(11)9(13)4-6/h1-2,4,13H,3,5H2
InChIKeyJHYLHENZAHLITP-UHFFFAOYSA-N
MW324.04 g/mol
LogP3.24
Rot. Bonds3

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

1-bromo-3-(4-bromo-3-sulfanylphenyl)propan-2-one (PubChem CID 130894138) has the molecular formula C9H8Br2OS and a molecular weight of 324.04 g/mol. Its IUPAC name is 1-bromo-3-(4-bromo-3-sulfanylphenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-3-(4-bromo-3-sulfanylphenyl)propan-2-one
PubChem CID130894138
Molecular FormulaC9H8Br2OS
Molecular Weight324.04 g/mol
Exact Mass321.87
IUPAC Name1-bromo-3-(4-bromo-3-sulfanylphenyl)propan-2-one
SMILESO=C(CBr)Cc1ccc(Br)c(S)c1
InChIInChI=1S/C9H8Br2OS/c10-5-7(12)3-6-1-2-8(11)9(13)4-6/h1-2,4,13H,3,5H2
InChIKeyJHYLHENZAHLITP-UHFFFAOYSA-N
XLogP3.24
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.04
LogP ≤ 53.24
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-(4-bromo-3-sulfanylphenyl)propan-2-one
CID 118835962
1-bromo-3-(3-chloro-4-sulfanylphenyl)propan-2-one
CID 130926112
4-(3-bromo-2-oxopropyl)-2-sulfanylbenzonitrile
CID 118812538
1-bromo-3-[5-(bromomethyl)-2-sulfanylphenyl]propan-2-one
CID 134616839
1-bromo-3-(3-bromo-4-nitrophenyl)propan-2-one
CID 134616508
1-bromo-3-(2,5-dibromophenyl)propan-2-one
CID 130837160
ethyl 2-bromo-4-(3-bromo-2-oxopropyl)benzoate
CID 134631934
1-(4-aminophenyl)-3-bromopropan-2-one
CID 130951601
1-bromo-3-(4-chloro-3-iodophenyl)propan-2-one
CID 131054560
1-[3,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one
CID 118815383
1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 131189515
1-(4-bromo-3-fluorophenyl)-3-sulfanylpropan-2-one
CID 58139305

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(4-bromo-3-sulfanylphenyl)propan-2-one?
The IUPAC name of 1-bromo-3-(4-bromo-3-sulfanylphenyl)propan-2-one (CID 130894138) is 1-bromo-3-(4-bromo-3-sulfanylphenyl)propan-2-one.
What is the SMILES notation for 1-bromo-3-(4-bromo-3-sulfanylphenyl)propan-2-one?
The canonical SMILES for 1-bromo-3-(4-bromo-3-sulfanylphenyl)propan-2-one is O=C(CBr)Cc1ccc(Br)c(S)c1.
What is the InChIKey of 1-bromo-3-(4-bromo-3-sulfanylphenyl)propan-2-one?
The InChIKey is JHYLHENZAHLITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2OS/c10-5-7(12)3-6-1-2-8(11)9(13)4-6/h1-2,4,13H,3,5H2.
What are the key properties of 1-bromo-3-(4-bromo-3-sulfanylphenyl)propan-2-one?
1-bromo-3-(4-bromo-3-sulfanylphenyl)propan-2-one has a molecular weight of 324.04 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(4-bromo-3-sulfanylphenyl)propan-2-one is sourced from PubChem (CID 130894138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).