3,6-dibromo-4,7-dimethylthiochromen-2-one

C11H8Br2OS — CID 15647386

IUPAC3,6-dibromo-4,7-dimethylthiochromen-2-one
SMILESCc1cc2sc(=O)c(Br)c(C)c2cc1Br
InChIInChI=1S/C11H8Br2OS/c1-5-3-9-7(4-8(5)12)6(2)10(13)11(14)15-9/h3-4H,1-2H3
InChIKeyPUSAEJRWBBSRLE-UHFFFAOYSA-N
MW348.06 g/mol
LogP4.40
Rot. Bonds

About 3,6-dibromo-4,7-dimethylthiochromen-2-one

3,6-dibromo-4,7-dimethylthiochromen-2-one (PubChem CID 15647386) has the molecular formula C11H8Br2OS and a molecular weight of 348.06 g/mol. Its IUPAC name is 3,6-dibromo-4,7-dimethylthiochromen-2-one.

Molecular Properties

Compound Name3,6-dibromo-4,7-dimethylthiochromen-2-one
PubChem CID15647386
Molecular FormulaC11H8Br2OS
Molecular Weight348.06 g/mol
Exact Mass345.87
IUPAC Name3,6-dibromo-4,7-dimethylthiochromen-2-one
SMILESCc1cc2sc(=O)c(Br)c(C)c2cc1Br
InChIInChI=1S/C11H8Br2OS/c1-5-3-9-7(4-8(5)12)6(2)10(13)11(14)15-9/h3-4H,1-2H3
InChIKeyPUSAEJRWBBSRLE-UHFFFAOYSA-N
XLogP4.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.06
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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3-bromo-5-methoxy-2,6-dimethyl-1-benzothiophene;ethane
CID 142393181
7-amino-3,6,8-tribromo-4-methylchromen-2-one
CID 24799278
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CID 81047775
3-bromo-6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophene;1-[6-methyl-2-(2,3,4-trimethylphenyl)-1-benzothiophen-3-yl]ethanone
CID 54384087
3-bromo-4,6-dimethyl-1-benzothiophene-2,5-dicarboxylic acid
CID 90457738
1-[4-bromo-2-(difluoromethyl)-5-methylphenyl]ethanone
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4-bromo-2-(difluoromethyl)-6-methyl-1-benzothiophene
CID 131146346
methyl 4-(5-bromo-6-methyl-1-benzothiophen-2-yl)-4-oxobutanoate
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Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-4,7-dimethylthiochromen-2-one?
The IUPAC name of 3,6-dibromo-4,7-dimethylthiochromen-2-one (CID 15647386) is 3,6-dibromo-4,7-dimethylthiochromen-2-one.
What is the SMILES notation for 3,6-dibromo-4,7-dimethylthiochromen-2-one?
The canonical SMILES for 3,6-dibromo-4,7-dimethylthiochromen-2-one is Cc1cc2sc(=O)c(Br)c(C)c2cc1Br.
What is the InChIKey of 3,6-dibromo-4,7-dimethylthiochromen-2-one?
The InChIKey is PUSAEJRWBBSRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2OS/c1-5-3-9-7(4-8(5)12)6(2)10(13)11(14)15-9/h3-4H,1-2H3.
What are the key properties of 3,6-dibromo-4,7-dimethylthiochromen-2-one?
3,6-dibromo-4,7-dimethylthiochromen-2-one has a molecular weight of 348.06 g/mol, XLogP of 4.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-4,7-dimethylthiochromen-2-one is sourced from PubChem (CID 15647386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).