3-bromo-6-methoxy-2-(4-methylsulfanylphenyl)chromen-4-one

C17H13BrO3S — CID 11132577

IUPAC3-bromo-6-methoxy-2-(4-methylsulfanylphenyl)chromen-4-one
SMILESCOc1ccc2oc(-c3ccc(SC)cc3)c(Br)c(=O)c2c1
InChIInChI=1S/C17H13BrO3S/c1-20-11-5-8-14-13(9-11)16(19)15(18)17(21-14)10-3-6-12(22-2)7-4-10/h3-9H,1-2H3
InChIKeyREKGMDPLIYSDGU-UHFFFAOYSA-N
MW377.26 g/mol
LogP4.95
Rot. Bonds3

About 3-bromo-6-methoxy-2-(4-methylsulfanylphenyl)chromen-4-one

3-bromo-6-methoxy-2-(4-methylsulfanylphenyl)chromen-4-one (PubChem CID 11132577) has the molecular formula C17H13BrO3S and a molecular weight of 377.26 g/mol. Its IUPAC name is 3-bromo-6-methoxy-2-(4-methylsulfanylphenyl)chromen-4-one.

Molecular Properties

Compound Name3-bromo-6-methoxy-2-(4-methylsulfanylphenyl)chromen-4-one
PubChem CID11132577
Molecular FormulaC17H13BrO3S
Molecular Weight377.26 g/mol
Exact Mass375.98
IUPAC Name3-bromo-6-methoxy-2-(4-methylsulfanylphenyl)chromen-4-one
SMILESCOc1ccc2oc(-c3ccc(SC)cc3)c(Br)c(=O)c2c1
InChIInChI=1S/C17H13BrO3S/c1-20-11-5-8-14-13(9-11)16(19)15(18)17(21-14)10-3-6-12(22-2)7-4-10/h3-9H,1-2H3
InChIKeyREKGMDPLIYSDGU-UHFFFAOYSA-N
XLogP4.95
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-methoxy-2-(4-methoxyphenyl)-1-benzofuran
CID 89479970
3,6-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
CID 14804651
3-bromo-5-methoxy-2-(4-propan-2-ylphenyl)-1-benzofuran
CID 155702191
2-(4-bromophenyl)-5-methoxy-N-methyl-1-benzofuran-3-carboxamide
CID 10316448
methyl 2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate
CID 68679956
6-methoxy-4-(4-methoxyphenyl)chromen-2-one
CID 10516997
N-[3-methoxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]acetamide
CID 15512805
7-fluoro-2-(3-methoxyphenyl)-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856295
3-bromo-2-(3,4-dimethoxyphenyl)-6-methoxy-1-benzofuran
CID 89479658
N'-[3-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-6-yl]ethanimidamide
CID 66845549
7-methoxy-2-(4-methoxyphenyl)-4-oxochromene-3-carbonitrile
CID 71378369
ethane-1,2-diol;2-methoxyxanthen-9-one
CID 126598327

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methoxy-2-(4-methylsulfanylphenyl)chromen-4-one?
The IUPAC name of 3-bromo-6-methoxy-2-(4-methylsulfanylphenyl)chromen-4-one (CID 11132577) is 3-bromo-6-methoxy-2-(4-methylsulfanylphenyl)chromen-4-one.
What is the SMILES notation for 3-bromo-6-methoxy-2-(4-methylsulfanylphenyl)chromen-4-one?
The canonical SMILES for 3-bromo-6-methoxy-2-(4-methylsulfanylphenyl)chromen-4-one is COc1ccc2oc(-c3ccc(SC)cc3)c(Br)c(=O)c2c1.
What is the InChIKey of 3-bromo-6-methoxy-2-(4-methylsulfanylphenyl)chromen-4-one?
The InChIKey is REKGMDPLIYSDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO3S/c1-20-11-5-8-14-13(9-11)16(19)15(18)17(21-14)10-3-6-12(22-2)7-4-10/h3-9H,1-2H3.
What are the key properties of 3-bromo-6-methoxy-2-(4-methylsulfanylphenyl)chromen-4-one?
3-bromo-6-methoxy-2-(4-methylsulfanylphenyl)chromen-4-one has a molecular weight of 377.26 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methoxy-2-(4-methylsulfanylphenyl)chromen-4-one is sourced from PubChem (CID 11132577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).