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

C9H8BrClOS — CID 130783069

IUPAC3-bromo-1-(2-chloro-4-sulfanylphenyl)propan-1-one
SMILESO=C(CCBr)c1ccc(S)cc1Cl
InChIInChI=1S/C9H8BrClOS/c10-4-3-9(12)7-2-1-6(13)5-8(7)11/h1-2,5,13H,3-4H2
InChIKeyVVLIJZLTLIKQKD-UHFFFAOYSA-N
MW279.59 g/mol
LogP3.60
Rot. Bonds3

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

3-bromo-1-(2-chloro-4-sulfanylphenyl)propan-1-one (PubChem CID 130783069) has the molecular formula C9H8BrClOS and a molecular weight of 279.59 g/mol. Its IUPAC name is 3-bromo-1-(2-chloro-4-sulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name3-bromo-1-(2-chloro-4-sulfanylphenyl)propan-1-one
PubChem CID130783069
Molecular FormulaC9H8BrClOS
Molecular Weight279.59 g/mol
Exact Mass277.92
IUPAC Name3-bromo-1-(2-chloro-4-sulfanylphenyl)propan-1-one
SMILESO=C(CCBr)c1ccc(S)cc1Cl
InChIInChI=1S/C9H8BrClOS/c10-4-3-9(12)7-2-1-6(13)5-8(7)11/h1-2,5,13H,3-4H2
InChIKeyVVLIJZLTLIKQKD-UHFFFAOYSA-N
XLogP3.60
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.59
LogP ≤ 53.60
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

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CID 134624497
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CID 134625193
4-bromo-1-(2-chlorophenyl)butan-1-one
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1-(2-amino-4-hydroxyphenyl)-3-bromopropan-1-one
CID 118807500
1-(2-chloro-4-methylphenyl)butan-1-one
CID 13175615
3-bromo-1-(3-bromo-2-sulfanylphenyl)propan-1-one
CID 131190472
1-(4-amino-2-chlorophenyl)-3-chloropropan-1-one
CID 118818913
4-(2-chloro-4-methylphenyl)-N-methyl-4-oxobutanamide
CID 158414196
8-(2-chloro-4-fluorophenyl)-8-oxooctanoic acid
CID 24727118
3-bromo-1-(2-ethyl-4-fluorophenyl)propan-1-one
CID 134624566
3-bromo-1-(2-ethyl-4-methylphenyl)propan-1-one
CID 134624571
1-(4-bromo-2-chlorophenyl)undecan-1-one
CID 114968877

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-chloro-4-sulfanylphenyl)propan-1-one?
The IUPAC name of 3-bromo-1-(2-chloro-4-sulfanylphenyl)propan-1-one (CID 130783069) is 3-bromo-1-(2-chloro-4-sulfanylphenyl)propan-1-one.
What is the SMILES notation for 3-bromo-1-(2-chloro-4-sulfanylphenyl)propan-1-one?
The canonical SMILES for 3-bromo-1-(2-chloro-4-sulfanylphenyl)propan-1-one is O=C(CCBr)c1ccc(S)cc1Cl.
What is the InChIKey of 3-bromo-1-(2-chloro-4-sulfanylphenyl)propan-1-one?
The InChIKey is VVLIJZLTLIKQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClOS/c10-4-3-9(12)7-2-1-6(13)5-8(7)11/h1-2,5,13H,3-4H2.
What are the key properties of 3-bromo-1-(2-chloro-4-sulfanylphenyl)propan-1-one?
3-bromo-1-(2-chloro-4-sulfanylphenyl)propan-1-one has a molecular weight of 279.59 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-chloro-4-sulfanylphenyl)propan-1-one is sourced from PubChem (CID 130783069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).