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

C9H9BrOS — CID 10955817

IUPAC1-(5-bromo-2-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(Br)cc1C(C)=O
InChIInChI=1S/C9H9BrOS/c1-6(11)8-5-7(10)3-4-9(8)12-2/h3-5H,1-2H3
InChIKeyDTTVAURXDXCCIM-UHFFFAOYSA-N
MW245.14 g/mol
LogP3.37
Rot. Bonds2

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

1-(5-bromo-2-methylsulfanylphenyl)ethanone (PubChem CID 10955817) has the molecular formula C9H9BrOS and a molecular weight of 245.14 g/mol. Its IUPAC name is 1-(5-bromo-2-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-2-methylsulfanylphenyl)ethanone
PubChem CID10955817
Molecular FormulaC9H9BrOS
Molecular Weight245.14 g/mol
Exact Mass243.96
IUPAC Name1-(5-bromo-2-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(Br)cc1C(C)=O
InChIInChI=1S/C9H9BrOS/c1-6(11)8-5-7(10)3-4-9(8)12-2/h3-5H,1-2H3
InChIKeyDTTVAURXDXCCIM-UHFFFAOYSA-N
XLogP3.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.14
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(5-bromo-2-methylsulfanylphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzenecarbothioic acid, S-(4-bromophenyl) ester
CID 34164
6-Bromo-2,3-dihydro-4H-1-benzothiopyran-4-one
CID 13953736
5-Bromo-2,3-dihydro-1-benzothiophen-3-one
CID 10799399
3-[(4-Bromophenyl)methyl]thiochromen-4-one
CID 2802781
trans-4'-Bromo-4-(methylthio)chalcone
CID 5379142
2-(4-Bromophenyl)sulfonyl-1-phenylethanone
CID 765822
2-(Aminomethyl)-6-bromothiochromen-4-one
CID 134330493
1-(2-(Methylsulfanyl)phenyl)ethan-1-one
CID 10888285
1-(3-Bromophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
CID 3744428
1-(4-Bromophenyl)-2-(ethylsulfanyl)ethan-1-one
CID 43801944
1-(4-Bromophenyl)-2-phenylthioethan-1-one
CID 4224626
2-Bromo-10-thiaxanthenone
CID 318101

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylsulfanylphenyl)ethanone?
The IUPAC name of 1-(5-bromo-2-methylsulfanylphenyl)ethanone (CID 10955817) is 1-(5-bromo-2-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-(5-bromo-2-methylsulfanylphenyl)ethanone?
The canonical SMILES for 1-(5-bromo-2-methylsulfanylphenyl)ethanone is CSc1ccc(Br)cc1C(C)=O.
What is the InChIKey of 1-(5-bromo-2-methylsulfanylphenyl)ethanone?
The InChIKey is DTTVAURXDXCCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrOS/c1-6(11)8-5-7(10)3-4-9(8)12-2/h3-5H,1-2H3.
What are the key properties of 1-(5-bromo-2-methylsulfanylphenyl)ethanone?
1-(5-bromo-2-methylsulfanylphenyl)ethanone has a molecular weight of 245.14 g/mol, XLogP of 3.37, 2 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)ethanone is sourced from PubChem (CID 10955817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).