1-(5-bromo-2-methylsulfanylphenyl)-3-chloropropan-1-one

C10H10BrClOS — CID 134615583

IUPAC1-(5-bromo-2-methylsulfanylphenyl)-3-chloropropan-1-one
SMILESCSc1ccc(Br)cc1C(=O)CCCl
InChIInChI=1S/C10H10BrClOS/c1-14-10-3-2-7(11)6-8(10)9(13)4-5-12/h2-3,6H,4-5H2,1H3
InChIKeyFNFUKHDODPBGGG-UHFFFAOYSA-N
MW293.61 g/mol
LogP3.98
Rot. Bonds4

About 1-(5-bromo-2-methylsulfanylphenyl)-3-chloropropan-1-one

1-(5-bromo-2-methylsulfanylphenyl)-3-chloropropan-1-one (PubChem CID 134615583) has the molecular formula C10H10BrClOS and a molecular weight of 293.61 g/mol. Its IUPAC name is 1-(5-bromo-2-methylsulfanylphenyl)-3-chloropropan-1-one.

Molecular Properties

Compound Name1-(5-bromo-2-methylsulfanylphenyl)-3-chloropropan-1-one
PubChem CID134615583
Molecular FormulaC10H10BrClOS
Molecular Weight293.61 g/mol
Exact Mass291.93
IUPAC Name1-(5-bromo-2-methylsulfanylphenyl)-3-chloropropan-1-one
SMILESCSc1ccc(Br)cc1C(=O)CCCl
InChIInChI=1S/C10H10BrClOS/c1-14-10-3-2-7(11)6-8(10)9(13)4-5-12/h2-3,6H,4-5H2,1H3
InChIKeyFNFUKHDODPBGGG-UHFFFAOYSA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.61
LogP ≤ 53.98
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

1-(5-bromo-2-hydroxyphenyl)-3-chloropropan-1-one
CID 130898167
1-[5-bromo-2-(difluoromethyl)phenyl]-3-chloropropan-1-one
CID 134629389
4-bromo-2-(3-chloropropanoyl)benzoic acid
CID 118800072
1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one
CID 82050030
1-[4-(bromomethyl)-2-methylsulfanylphenyl]-3-chloropropan-1-one
CID 131527600
3-bromo-1-[5-(chloromethyl)-2-methylsulfanylphenyl]propan-1-one
CID 131309989
1-(4-bromo-2-sulfanylphenyl)-3-chloropropan-1-one
CID 118818951
1-[2,5-bis(methylsulfanyl)phenyl]-3-bromopropan-1-one
CID 166641924
1-(5-bromo-2-propoxyphenyl)-3-chloropropan-1-one
CID 82051163
5-bromo-N-[4-[(5-bromo-2-methylsulfanylbenzoyl)amino]phenyl]-2-methylsulfanylbenzamide
CID 4604381
3-(3-bromopropanoyl)-4-methylsulfanylbenzoic acid
CID 134649969
2-bromo-1-(5-chloro-2-methylsulfanylphenyl)ethanone
CID 22462174

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylsulfanylphenyl)-3-chloropropan-1-one?
The IUPAC name of 1-(5-bromo-2-methylsulfanylphenyl)-3-chloropropan-1-one (CID 134615583) is 1-(5-bromo-2-methylsulfanylphenyl)-3-chloropropan-1-one.
What is the SMILES notation for 1-(5-bromo-2-methylsulfanylphenyl)-3-chloropropan-1-one?
The canonical SMILES for 1-(5-bromo-2-methylsulfanylphenyl)-3-chloropropan-1-one is CSc1ccc(Br)cc1C(=O)CCCl.
What is the InChIKey of 1-(5-bromo-2-methylsulfanylphenyl)-3-chloropropan-1-one?
The InChIKey is FNFUKHDODPBGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClOS/c1-14-10-3-2-7(11)6-8(10)9(13)4-5-12/h2-3,6H,4-5H2,1H3.
What are the key properties of 1-(5-bromo-2-methylsulfanylphenyl)-3-chloropropan-1-one?
1-(5-bromo-2-methylsulfanylphenyl)-3-chloropropan-1-one has a molecular weight of 293.61 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylsulfanylphenyl)-3-chloropropan-1-one is sourced from PubChem (CID 134615583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).