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

C9H8Br2OS — CID 131190472

IUPAC3-bromo-1-(3-bromo-2-sulfanylphenyl)propan-1-one
SMILESO=C(CCBr)c1cccc(Br)c1S
InChIInChI=1S/C9H8Br2OS/c10-5-4-8(12)6-2-1-3-7(11)9(6)13/h1-3,13H,4-5H2
InChIKeyBXLQHFDXCHDUOO-UHFFFAOYSA-N
MW324.04 g/mol
LogP3.71
Rot. Bonds3

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

3-bromo-1-(3-bromo-2-sulfanylphenyl)propan-1-one (PubChem CID 131190472) has the molecular formula C9H8Br2OS and a molecular weight of 324.04 g/mol. Its IUPAC name is 3-bromo-1-(3-bromo-2-sulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name3-bromo-1-(3-bromo-2-sulfanylphenyl)propan-1-one
PubChem CID131190472
Molecular FormulaC9H8Br2OS
Molecular Weight324.04 g/mol
Exact Mass321.87
IUPAC Name3-bromo-1-(3-bromo-2-sulfanylphenyl)propan-1-one
SMILESO=C(CCBr)c1cccc(Br)c1S
InChIInChI=1S/C9H8Br2OS/c10-5-4-8(12)6-2-1-3-7(11)9(6)13/h1-3,13H,4-5H2
InChIKeyBXLQHFDXCHDUOO-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
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-(2-amino-3-bromophenyl)-3-bromopropan-1-one
CID 118824415
3-bromo-1-[2-bromo-3-(hydroxymethyl)phenyl]propan-1-one
CID 134624459
3-amino-1-(3-bromo-2-fluorophenyl)propan-1-one
CID 106647099
3-bromo-1-(2-bromo-3-nitrophenyl)propan-1-one
CID 134624463
3-bromo-1-[2-(hydroxymethyl)phenyl]propan-1-one
CID 134624398
3-bromo-1-[2-(bromomethyl)-3-methylphenyl]propan-1-one
CID 131280613
3-bromo-1-(2-ethyl-3-hydroxyphenyl)propan-1-one
CID 134624556
2-bromo-1-(2-bromophenyl)ethanone
CID 2737522
2-(3-bromo-2-sulfanylphenyl)acetic acid
CID 91874099
2-[3-(3-bromopropanoyl)-2-methylphenyl]acetic acid
CID 134621793
3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one
CID 134658322
1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 89480353

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-bromo-2-sulfanylphenyl)propan-1-one?
The IUPAC name of 3-bromo-1-(3-bromo-2-sulfanylphenyl)propan-1-one (CID 131190472) is 3-bromo-1-(3-bromo-2-sulfanylphenyl)propan-1-one.
What is the SMILES notation for 3-bromo-1-(3-bromo-2-sulfanylphenyl)propan-1-one?
The canonical SMILES for 3-bromo-1-(3-bromo-2-sulfanylphenyl)propan-1-one is O=C(CCBr)c1cccc(Br)c1S.
What is the InChIKey of 3-bromo-1-(3-bromo-2-sulfanylphenyl)propan-1-one?
The InChIKey is BXLQHFDXCHDUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2OS/c10-5-4-8(12)6-2-1-3-7(11)9(6)13/h1-3,13H,4-5H2.
What are the key properties of 3-bromo-1-(3-bromo-2-sulfanylphenyl)propan-1-one?
3-bromo-1-(3-bromo-2-sulfanylphenyl)propan-1-one has a molecular weight of 324.04 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-bromo-2-sulfanylphenyl)propan-1-one is sourced from PubChem (CID 131190472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).