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

C9H8BrClOS — CID 130926112

IUPAC1-bromo-3-(3-chloro-4-sulfanylphenyl)propan-2-one
SMILESO=C(CBr)Cc1ccc(S)c(Cl)c1
InChIInChI=1S/C9H8BrClOS/c10-5-7(12)3-6-1-2-9(13)8(11)4-6/h1-2,4,13H,3,5H2
InChIKeyGGGFGKVYHSVDGW-UHFFFAOYSA-N
MW279.59 g/mol
LogP3.14
Rot. Bonds3

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

1-bromo-3-(3-chloro-4-sulfanylphenyl)propan-2-one (PubChem CID 130926112) has the molecular formula C9H8BrClOS and a molecular weight of 279.59 g/mol. Its IUPAC name is 1-bromo-3-(3-chloro-4-sulfanylphenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-3-(3-chloro-4-sulfanylphenyl)propan-2-one
PubChem CID130926112
Molecular FormulaC9H8BrClOS
Molecular Weight279.59 g/mol
Exact Mass277.92
IUPAC Name1-bromo-3-(3-chloro-4-sulfanylphenyl)propan-2-one
SMILESO=C(CBr)Cc1ccc(S)c(Cl)c1
InChIInChI=1S/C9H8BrClOS/c10-5-7(12)3-6-1-2-9(13)8(11)4-6/h1-2,4,13H,3,5H2
InChIKeyGGGFGKVYHSVDGW-UHFFFAOYSA-N
XLogP3.14
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 ≤ 53.14
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-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 131189515
1-(3-chloro-4-sulfanylphenyl)propan-2-one
CID 118830154
1-bromo-3-(4-bromo-3-sulfanylphenyl)propan-2-one
CID 130894138
1-bromo-3-(4-chloro-3-iodophenyl)propan-2-one
CID 131054560
1-bromo-3-[3-chloro-4-(difluoromethyl)phenyl]propan-2-one
CID 134616532
1-bromo-3-[5-(bromomethyl)-2-sulfanylphenyl]propan-2-one
CID 134616839
1-bromo-3-[3-chloro-4-(fluoromethoxy)phenyl]propan-2-one
CID 134616533
4-(3-bromo-2-oxopropyl)-2-sulfanylbenzonitrile
CID 118812538
2-[5-(3-bromo-2-oxopropyl)-2-chlorophenyl]-2-hydroxyacetic acid
CID 134656010
1-(4-aminophenyl)-3-bromopropan-2-one
CID 130951601
1-bromo-3-(4-iodo-3-methylsulfanylphenyl)propan-2-one
CID 166641920
1-[3,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one
CID 118815383

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-chloro-4-sulfanylphenyl)propan-2-one?
The IUPAC name of 1-bromo-3-(3-chloro-4-sulfanylphenyl)propan-2-one (CID 130926112) is 1-bromo-3-(3-chloro-4-sulfanylphenyl)propan-2-one.
What is the SMILES notation for 1-bromo-3-(3-chloro-4-sulfanylphenyl)propan-2-one?
The canonical SMILES for 1-bromo-3-(3-chloro-4-sulfanylphenyl)propan-2-one is O=C(CBr)Cc1ccc(S)c(Cl)c1.
What is the InChIKey of 1-bromo-3-(3-chloro-4-sulfanylphenyl)propan-2-one?
The InChIKey is GGGFGKVYHSVDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClOS/c10-5-7(12)3-6-1-2-9(13)8(11)4-6/h1-2,4,13H,3,5H2.
What are the key properties of 1-bromo-3-(3-chloro-4-sulfanylphenyl)propan-2-one?
1-bromo-3-(3-chloro-4-sulfanylphenyl)propan-2-one has a molecular weight of 279.59 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-chloro-4-sulfanylphenyl)propan-2-one is sourced from PubChem (CID 130926112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).