6,7-dimethoxy-5-methyl-4-methylsulfanylchromen-2-one

C13H14O4S — CID 14804149

IUPAC6,7-dimethoxy-5-methyl-4-methylsulfanylchromen-2-one
SMILESCOc1cc2oc(=O)cc(SC)c2c(C)c1OC
InChIInChI=1S/C13H14O4S/c1-7-12-8(5-9(15-2)13(7)16-3)17-11(14)6-10(12)18-4/h5-6H,1-4H3
InChIKeyQYHVVWPZKVDKMN-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.84
Rot. Bonds3

About 6,7-dimethoxy-5-methyl-4-methylsulfanylchromen-2-one

6,7-dimethoxy-5-methyl-4-methylsulfanylchromen-2-one (PubChem CID 14804149) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 6,7-dimethoxy-5-methyl-4-methylsulfanylchromen-2-one.

Molecular Properties

Compound Name6,7-dimethoxy-5-methyl-4-methylsulfanylchromen-2-one
PubChem CID14804149
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name6,7-dimethoxy-5-methyl-4-methylsulfanylchromen-2-one
SMILESCOc1cc2oc(=O)cc(SC)c2c(C)c1OC
InChIInChI=1S/C13H14O4S/c1-7-12-8(5-9(15-2)13(7)16-3)17-11(14)6-10(12)18-4/h5-6H,1-4H3
InChIKeyQYHVVWPZKVDKMN-UHFFFAOYSA-N
XLogP2.84
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-5-methyl-4-methylsulfanylchromen-2-one?
The IUPAC name of 6,7-dimethoxy-5-methyl-4-methylsulfanylchromen-2-one (CID 14804149) is 6,7-dimethoxy-5-methyl-4-methylsulfanylchromen-2-one.
What is the SMILES notation for 6,7-dimethoxy-5-methyl-4-methylsulfanylchromen-2-one?
The canonical SMILES for 6,7-dimethoxy-5-methyl-4-methylsulfanylchromen-2-one is COc1cc2oc(=O)cc(SC)c2c(C)c1OC.
What is the InChIKey of 6,7-dimethoxy-5-methyl-4-methylsulfanylchromen-2-one?
The InChIKey is QYHVVWPZKVDKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-7-12-8(5-9(15-2)13(7)16-3)17-11(14)6-10(12)18-4/h5-6H,1-4H3.
What are the key properties of 6,7-dimethoxy-5-methyl-4-methylsulfanylchromen-2-one?
6,7-dimethoxy-5-methyl-4-methylsulfanylchromen-2-one has a molecular weight of 266.32 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-5-methyl-4-methylsulfanylchromen-2-one is sourced from PubChem (CID 14804149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).