2-bromo-1-(4-methylsulfanylphenyl)-2-phenylethanone

C15H13BrOS — CID 11336208

IUPAC2-bromo-1-(4-methylsulfanylphenyl)-2-phenylethanone
SMILESCSc1ccc(C(=O)C(Br)c2ccccc2)cc1
InChIInChI=1S/C15H13BrOS/c1-18-13-9-7-12(8-10-13)15(17)14(16)11-5-3-2-4-6-11/h2-10,14H,1H3
InChIKeyVEWKGZMQJDVPJS-UHFFFAOYSA-N
MW321.24 g/mol
LogP4.73
Rot. Bonds4

About 2-bromo-1-(4-methylsulfanylphenyl)-2-phenylethanone

2-bromo-1-(4-methylsulfanylphenyl)-2-phenylethanone (PubChem CID 11336208) has the molecular formula C15H13BrOS and a molecular weight of 321.24 g/mol. Its IUPAC name is 2-bromo-1-(4-methylsulfanylphenyl)-2-phenylethanone.

Molecular Properties

Compound Name2-bromo-1-(4-methylsulfanylphenyl)-2-phenylethanone
PubChem CID11336208
Molecular FormulaC15H13BrOS
Molecular Weight321.24 g/mol
Exact Mass319.99
IUPAC Name2-bromo-1-(4-methylsulfanylphenyl)-2-phenylethanone
SMILESCSc1ccc(C(=O)C(Br)c2ccccc2)cc1
InChIInChI=1S/C15H13BrOS/c1-18-13-9-7-12(8-10-13)15(17)14(16)11-5-3-2-4-6-11/h2-10,14H,1H3
InChIKeyVEWKGZMQJDVPJS-UHFFFAOYSA-N
XLogP4.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 54.73
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

(2S)-2-bromo-1-(4-hydroxyphenyl)-2-phenylethanone
CID 129405100
2-bromo-1-(4-iodophenyl)-2-phenylethanone
CID 14067171
2-chloro-2-(4-methylsulfanylphenyl)-1-phenylethanone
CID 54342161
1-bromo-1-(4-methylsulfanylphenyl)propan-2-one
CID 116859812
2-bromo-1-(4-methylsulfanylphenyl)butan-1-one
CID 54032357
2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one;hydrochloride
CID 165361609
(2R)-2-bromo-1-(3-fluoro-4-methoxyphenyl)-2-phenylethanone
CID 914585
2-bromo-2-(4-methylsulfonylphenyl)-1-phenylethanone
CID 15315212
benzoyl 4-methylsulfanylbenzoate
CID 88817046
2-ethyl-1-(4-methylsulfanylphenyl)butan-1-one
CID 82165003
1-(4-methylsulfanylphenyl)-2-phenylsulfanylethanone
CID 43413317
2-(benzenesulfinyl)-2-methyl-1-(4-methylsulfanylphenyl)propan-1-one
CID 19828216

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-methylsulfanylphenyl)-2-phenylethanone?
The IUPAC name of 2-bromo-1-(4-methylsulfanylphenyl)-2-phenylethanone (CID 11336208) is 2-bromo-1-(4-methylsulfanylphenyl)-2-phenylethanone.
What is the SMILES notation for 2-bromo-1-(4-methylsulfanylphenyl)-2-phenylethanone?
The canonical SMILES for 2-bromo-1-(4-methylsulfanylphenyl)-2-phenylethanone is CSc1ccc(C(=O)C(Br)c2ccccc2)cc1.
What is the InChIKey of 2-bromo-1-(4-methylsulfanylphenyl)-2-phenylethanone?
The InChIKey is VEWKGZMQJDVPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrOS/c1-18-13-9-7-12(8-10-13)15(17)14(16)11-5-3-2-4-6-11/h2-10,14H,1H3.
What are the key properties of 2-bromo-1-(4-methylsulfanylphenyl)-2-phenylethanone?
2-bromo-1-(4-methylsulfanylphenyl)-2-phenylethanone has a molecular weight of 321.24 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-methylsulfanylphenyl)-2-phenylethanone is sourced from PubChem (CID 11336208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).