6-hydroxy-2,2-dimethyl-7-methylsulfanyl-3H-chromen-4-one

C12H14O3S — CID 102241810

IUPAC6-hydroxy-2,2-dimethyl-7-methylsulfanyl-3H-chromen-4-one
SMILESCSc1cc2c(cc1O)C(=O)CC(C)(C)O2
InChIInChI=1S/C12H14O3S/c1-12(2)6-9(14)7-4-8(13)11(16-3)5-10(7)15-12/h4-5,13H,6H2,1-3H3
InChIKeyFPROANVUMRVAIJ-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.86
Rot. Bonds1

About 6-hydroxy-2,2-dimethyl-7-methylsulfanyl-3H-chromen-4-one

6-hydroxy-2,2-dimethyl-7-methylsulfanyl-3H-chromen-4-one (PubChem CID 102241810) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 6-hydroxy-2,2-dimethyl-7-methylsulfanyl-3H-chromen-4-one.

Molecular Properties

Compound Name6-hydroxy-2,2-dimethyl-7-methylsulfanyl-3H-chromen-4-one
PubChem CID102241810
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name6-hydroxy-2,2-dimethyl-7-methylsulfanyl-3H-chromen-4-one
SMILESCSc1cc2c(cc1O)C(=O)CC(C)(C)O2
InChIInChI=1S/C12H14O3S/c1-12(2)6-9(14)7-4-8(13)11(16-3)5-10(7)15-12/h4-5,13H,6H2,1-3H3
InChIKeyFPROANVUMRVAIJ-UHFFFAOYSA-N
XLogP2.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,2-dimethyl-7-methylsulfanyl-3H-chromen-4-one?
The IUPAC name of 6-hydroxy-2,2-dimethyl-7-methylsulfanyl-3H-chromen-4-one (CID 102241810) is 6-hydroxy-2,2-dimethyl-7-methylsulfanyl-3H-chromen-4-one.
What is the SMILES notation for 6-hydroxy-2,2-dimethyl-7-methylsulfanyl-3H-chromen-4-one?
The canonical SMILES for 6-hydroxy-2,2-dimethyl-7-methylsulfanyl-3H-chromen-4-one is CSc1cc2c(cc1O)C(=O)CC(C)(C)O2.
What is the InChIKey of 6-hydroxy-2,2-dimethyl-7-methylsulfanyl-3H-chromen-4-one?
The InChIKey is FPROANVUMRVAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-12(2)6-9(14)7-4-8(13)11(16-3)5-10(7)15-12/h4-5,13H,6H2,1-3H3.
What are the key properties of 6-hydroxy-2,2-dimethyl-7-methylsulfanyl-3H-chromen-4-one?
6-hydroxy-2,2-dimethyl-7-methylsulfanyl-3H-chromen-4-one has a molecular weight of 238.31 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,2-dimethyl-7-methylsulfanyl-3H-chromen-4-one is sourced from PubChem (CID 102241810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).