2-bromo-1-(5-chloro-2-methylsulfanylphenyl)ethanone

C9H8BrClOS — CID 22462174

IUPAC2-bromo-1-(5-chloro-2-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(Cl)cc1C(=O)CBr
InChIInChI=1S/C9H8BrClOS/c1-13-9-3-2-6(11)4-7(9)8(12)5-10/h2-4H,5H2,1H3
InChIKeyMWJXNSZWBQKCRF-UHFFFAOYSA-N
MW279.59 g/mol
LogP3.64
Rot. Bonds3

About 2-bromo-1-(5-chloro-2-methylsulfanylphenyl)ethanone

2-bromo-1-(5-chloro-2-methylsulfanylphenyl)ethanone (PubChem CID 22462174) has the molecular formula C9H8BrClOS and a molecular weight of 279.59 g/mol. Its IUPAC name is 2-bromo-1-(5-chloro-2-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(5-chloro-2-methylsulfanylphenyl)ethanone
PubChem CID22462174
Molecular FormulaC9H8BrClOS
Molecular Weight279.59 g/mol
Exact Mass277.92
IUPAC Name2-bromo-1-(5-chloro-2-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(Cl)cc1C(=O)CBr
InChIInChI=1S/C9H8BrClOS/c1-13-9-3-2-6(11)4-7(9)8(12)5-10/h2-4H,5H2,1H3
InChIKeyMWJXNSZWBQKCRF-UHFFFAOYSA-N
XLogP3.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.59
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloro-2-methylsulfanylphenyl)-2-oxoacetic acid
CID 117333337
2-bromo-1-(4-chloro-2-fluorophenyl)ethanone
CID 22121443
2-bromo-1-(2-methylsulfanylphenyl)ethanone
CID 22462171
(E)-4-(5-chloro-2-methylsulfanylphenyl)-4-oxobut-2-enoic acid
CID 82264890
1-[2,5-bis(methylsulfanyl)phenyl]-3-bromopropan-1-one
CID 166641924
3-bromo-1-[5-(chloromethyl)-2-methylsulfanylphenyl]propan-1-one
CID 131309989
1-(5-chloro-2-propan-2-ylsulfanylphenyl)propan-1-one
CID 82264832
2-bromo-1-(3-chloro-4-fluoro-2-methylphenyl)ethanone
CID 130839411
1-(5-bromo-2-methylsulfanylphenyl)-3-chloropropan-1-one
CID 134615583
(2,4-dichlorophenyl)-(2-methylsulfanylphenyl)methanone
CID 79214960
3-(3-bromopropanoyl)-4-methylsulfanylbenzoic acid
CID 134649969
(5-chloro-2-methylsulfanylphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 51059922

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(5-chloro-2-methylsulfanylphenyl)ethanone?
The IUPAC name of 2-bromo-1-(5-chloro-2-methylsulfanylphenyl)ethanone (CID 22462174) is 2-bromo-1-(5-chloro-2-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(5-chloro-2-methylsulfanylphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(5-chloro-2-methylsulfanylphenyl)ethanone is CSc1ccc(Cl)cc1C(=O)CBr.
What is the InChIKey of 2-bromo-1-(5-chloro-2-methylsulfanylphenyl)ethanone?
The InChIKey is MWJXNSZWBQKCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClOS/c1-13-9-3-2-6(11)4-7(9)8(12)5-10/h2-4H,5H2,1H3.
What are the key properties of 2-bromo-1-(5-chloro-2-methylsulfanylphenyl)ethanone?
2-bromo-1-(5-chloro-2-methylsulfanylphenyl)ethanone has a molecular weight of 279.59 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(5-chloro-2-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 22462174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).