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

C9H8BrClOS — CID 118818951

IUPAC1-(4-bromo-2-sulfanylphenyl)-3-chloropropan-1-one
SMILESO=C(CCCl)c1ccc(Br)cc1S
InChIInChI=1S/C9H8BrClOS/c10-6-1-2-7(9(13)5-6)8(12)3-4-11/h1-2,5,13H,3-4H2
InChIKeyIGEMOMLNVZOONN-UHFFFAOYSA-N
MW279.59 g/mol
LogP3.55
Rot. Bonds3

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

1-(4-bromo-2-sulfanylphenyl)-3-chloropropan-1-one (PubChem CID 118818951) has the molecular formula C9H8BrClOS and a molecular weight of 279.59 g/mol. Its IUPAC name is 1-(4-bromo-2-sulfanylphenyl)-3-chloropropan-1-one.

Molecular Properties

Compound Name1-(4-bromo-2-sulfanylphenyl)-3-chloropropan-1-one
PubChem CID118818951
Molecular FormulaC9H8BrClOS
Molecular Weight279.59 g/mol
Exact Mass277.92
IUPAC Name1-(4-bromo-2-sulfanylphenyl)-3-chloropropan-1-one
SMILESO=C(CCCl)c1ccc(Br)cc1S
InChIInChI=1S/C9H8BrClOS/c10-6-1-2-7(9(13)5-6)8(12)3-4-11/h1-2,5,13H,3-4H2
InChIKeyIGEMOMLNVZOONN-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
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

4-bromo-2-(3-chloropropanoyl)benzoic acid
CID 118800072
1-(5-bromo-2-hydroxyphenyl)-3-chloropropan-1-one
CID 130898167
1-[5-bromo-2-(difluoromethyl)phenyl]-3-chloropropan-1-one
CID 134629389
1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one
CID 82050030
1-(5-bromo-2-methylsulfanylphenyl)-3-chloropropan-1-one
CID 134615583
1-(7-bromonaphthalen-2-yl)-3-chloropropan-1-one
CID 14452955
1-(5-bromo-2-propoxyphenyl)-3-chloropropan-1-one
CID 82051163
4-bromo-N-ethyl-N-methyl-2-sulfanylbenzamide
CID 107022327
1-(2-bromo-4-ethylphenyl)-3-chloropropan-1-one
CID 118846965
2-methoxyethyl 4-bromo-2-sulfanylbenzoate
CID 107018497
1-(2-bromo-5-hydroxyphenyl)-3-chloropropan-1-one
CID 118807508
1-[2-bromo-4-(difluoromethyl)phenyl]-3-chloropropan-1-one
CID 119016324

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-sulfanylphenyl)-3-chloropropan-1-one?
The IUPAC name of 1-(4-bromo-2-sulfanylphenyl)-3-chloropropan-1-one (CID 118818951) is 1-(4-bromo-2-sulfanylphenyl)-3-chloropropan-1-one.
What is the SMILES notation for 1-(4-bromo-2-sulfanylphenyl)-3-chloropropan-1-one?
The canonical SMILES for 1-(4-bromo-2-sulfanylphenyl)-3-chloropropan-1-one is O=C(CCCl)c1ccc(Br)cc1S.
What is the InChIKey of 1-(4-bromo-2-sulfanylphenyl)-3-chloropropan-1-one?
The InChIKey is IGEMOMLNVZOONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClOS/c10-6-1-2-7(9(13)5-6)8(12)3-4-11/h1-2,5,13H,3-4H2.
What are the key properties of 1-(4-bromo-2-sulfanylphenyl)-3-chloropropan-1-one?
1-(4-bromo-2-sulfanylphenyl)-3-chloropropan-1-one has a molecular weight of 279.59 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-sulfanylphenyl)-3-chloropropan-1-one is sourced from PubChem (CID 118818951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).