6-(3-bromophenyl)-4-methylsulfanylpyran-2-one

C12H9BrO2S — CID 14995709

IUPAC6-(3-bromophenyl)-4-methylsulfanylpyran-2-one
SMILESCSc1cc(-c2cccc(Br)c2)oc(=O)c1
InChIInChI=1S/C12H9BrO2S/c1-16-10-6-11(15-12(14)7-10)8-3-2-4-9(13)5-8/h2-7H,1H3
InChIKeyRLRQQTQGEWGTTB-UHFFFAOYSA-N
MW297.17 g/mol
LogP3.79
Rot. Bonds2

About 6-(3-bromophenyl)-4-methylsulfanylpyran-2-one

6-(3-bromophenyl)-4-methylsulfanylpyran-2-one (PubChem CID 14995709) has the molecular formula C12H9BrO2S and a molecular weight of 297.17 g/mol. Its IUPAC name is 6-(3-bromophenyl)-4-methylsulfanylpyran-2-one.

Molecular Properties

Compound Name6-(3-bromophenyl)-4-methylsulfanylpyran-2-one
PubChem CID14995709
Molecular FormulaC12H9BrO2S
Molecular Weight297.17 g/mol
Exact Mass295.95
IUPAC Name6-(3-bromophenyl)-4-methylsulfanylpyran-2-one
SMILESCSc1cc(-c2cccc(Br)c2)oc(=O)c1
InChIInChI=1S/C12H9BrO2S/c1-16-10-6-11(15-12(14)7-10)8-3-2-4-9(13)5-8/h2-7H,1H3
InChIKeyRLRQQTQGEWGTTB-UHFFFAOYSA-N
XLogP3.79
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.17
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-(3-bromophenyl)-4-methylsulfanylpyran-2-one 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

1-bromo-3-(3-methylsulfanylphenyl)benzene
CID 15661513
1-bromo-3-methylsulfanylbenzene
CID 2735627
3-bromo-6-(3-bromophenyl)-4-phenylsulfanylpyran-2-one
CID 14995738
2-(3-bromophenyl)-5-methylsulfanyl-1,3,4-oxadiazole
CID 82488242
5-(3-bromophenyl)-3H-1,3,4-oxadiazol-2-one
CID 24874409
2-bromo-5-(3-bromophenyl)-1,3-oxazole
CID 117259582
[3,5-bis(3-bromophenyl)furan-2-yl]-(3-bromophenyl)methanone
CID 15437557
5-(3-bromophenyl)-2-propan-2-yl-1,3-oxazole
CID 71734450
2-(3-bromophenyl)-5-chloro-1-benzofuran
CID 91689952
1-bromo-3-phenylbenzene;ethane
CID 163977967
CID 163815297
CID 163815297
1-bromo-3-[4-[4-(3-bromophenyl)phenyl]sulfanylphenyl]benzene
CID 68581220

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenyl)-4-methylsulfanylpyran-2-one?
The IUPAC name of 6-(3-bromophenyl)-4-methylsulfanylpyran-2-one (CID 14995709) is 6-(3-bromophenyl)-4-methylsulfanylpyran-2-one.
What is the SMILES notation for 6-(3-bromophenyl)-4-methylsulfanylpyran-2-one?
The canonical SMILES for 6-(3-bromophenyl)-4-methylsulfanylpyran-2-one is CSc1cc(-c2cccc(Br)c2)oc(=O)c1.
What is the InChIKey of 6-(3-bromophenyl)-4-methylsulfanylpyran-2-one?
The InChIKey is RLRQQTQGEWGTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO2S/c1-16-10-6-11(15-12(14)7-10)8-3-2-4-9(13)5-8/h2-7H,1H3.
What are the key properties of 6-(3-bromophenyl)-4-methylsulfanylpyran-2-one?
6-(3-bromophenyl)-4-methylsulfanylpyran-2-one has a molecular weight of 297.17 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromophenyl)-4-methylsulfanylpyran-2-one is sourced from PubChem (CID 14995709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).