2-(5-bromo-2-methylsulfanylphenyl)-1-phenylethanone

C15H13BrOS — CID 134838358

IUPAC2-(5-bromo-2-methylsulfanylphenyl)-1-phenylethanone
SMILESCSc1ccc(Br)cc1CC(=O)c1ccccc1
InChIInChI=1S/C15H13BrOS/c1-18-15-8-7-13(16)9-12(15)10-14(17)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyIOQGBHAYBBSULL-UHFFFAOYSA-N
MW321.24 g/mol
LogP4.60
Rot. Bonds4

About 2-(5-bromo-2-methylsulfanylphenyl)-1-phenylethanone

2-(5-bromo-2-methylsulfanylphenyl)-1-phenylethanone (PubChem CID 134838358) has the molecular formula C15H13BrOS and a molecular weight of 321.24 g/mol. Its IUPAC name is 2-(5-bromo-2-methylsulfanylphenyl)-1-phenylethanone.

Molecular Properties

Compound Name2-(5-bromo-2-methylsulfanylphenyl)-1-phenylethanone
PubChem CID134838358
Molecular FormulaC15H13BrOS
Molecular Weight321.24 g/mol
Exact Mass319.99
IUPAC Name2-(5-bromo-2-methylsulfanylphenyl)-1-phenylethanone
SMILESCSc1ccc(Br)cc1CC(=O)c1ccccc1
InChIInChI=1S/C15H13BrOS/c1-18-15-8-7-13(16)9-12(15)10-14(17)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyIOQGBHAYBBSULL-UHFFFAOYSA-N
XLogP4.60
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 ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methylsulfanylphenyl)-1-phenylethanone?
The IUPAC name of 2-(5-bromo-2-methylsulfanylphenyl)-1-phenylethanone (CID 134838358) is 2-(5-bromo-2-methylsulfanylphenyl)-1-phenylethanone.
What is the SMILES notation for 2-(5-bromo-2-methylsulfanylphenyl)-1-phenylethanone?
The canonical SMILES for 2-(5-bromo-2-methylsulfanylphenyl)-1-phenylethanone is CSc1ccc(Br)cc1CC(=O)c1ccccc1.
What is the InChIKey of 2-(5-bromo-2-methylsulfanylphenyl)-1-phenylethanone?
The InChIKey is IOQGBHAYBBSULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrOS/c1-18-15-8-7-13(16)9-12(15)10-14(17)11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of 2-(5-bromo-2-methylsulfanylphenyl)-1-phenylethanone?
2-(5-bromo-2-methylsulfanylphenyl)-1-phenylethanone has a molecular weight of 321.24 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methylsulfanylphenyl)-1-phenylethanone is sourced from PubChem (CID 134838358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).