5,8-dimethoxy-3,3-dimethyl-1H-isothiochromen-4-one

C13H16O3S — CID 82886764

IUPAC5,8-dimethoxy-3,3-dimethyl-1H-isothiochromen-4-one
SMILESCOc1ccc(OC)c2c1CSC(C)(C)C2=O
InChIInChI=1S/C13H16O3S/c1-13(2)12(14)11-8(7-17-13)9(15-3)5-6-10(11)16-4/h5-6H,7H2,1-4H3
InChIKeyQIIIOYHCEREZDH-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.91
Rot. Bonds2

About 5,8-dimethoxy-3,3-dimethyl-1H-isothiochromen-4-one

5,8-dimethoxy-3,3-dimethyl-1H-isothiochromen-4-one (PubChem CID 82886764) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 5,8-dimethoxy-3,3-dimethyl-1H-isothiochromen-4-one.

Molecular Properties

Compound Name5,8-dimethoxy-3,3-dimethyl-1H-isothiochromen-4-one
PubChem CID82886764
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name5,8-dimethoxy-3,3-dimethyl-1H-isothiochromen-4-one
SMILESCOc1ccc(OC)c2c1CSC(C)(C)C2=O
InChIInChI=1S/C13H16O3S/c1-13(2)12(14)11-8(7-17-13)9(15-3)5-6-10(11)16-4/h5-6H,7H2,1-4H3
InChIKeyQIIIOYHCEREZDH-UHFFFAOYSA-N
XLogP2.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,8-dimethoxy-3,3-dimethyl-1H-isothiochromen-4-one?
The IUPAC name of 5,8-dimethoxy-3,3-dimethyl-1H-isothiochromen-4-one (CID 82886764) is 5,8-dimethoxy-3,3-dimethyl-1H-isothiochromen-4-one.
What is the SMILES notation for 5,8-dimethoxy-3,3-dimethyl-1H-isothiochromen-4-one?
The canonical SMILES for 5,8-dimethoxy-3,3-dimethyl-1H-isothiochromen-4-one is COc1ccc(OC)c2c1CSC(C)(C)C2=O.
What is the InChIKey of 5,8-dimethoxy-3,3-dimethyl-1H-isothiochromen-4-one?
The InChIKey is QIIIOYHCEREZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-13(2)12(14)11-8(7-17-13)9(15-3)5-6-10(11)16-4/h5-6H,7H2,1-4H3.
What are the key properties of 5,8-dimethoxy-3,3-dimethyl-1H-isothiochromen-4-one?
5,8-dimethoxy-3,3-dimethyl-1H-isothiochromen-4-one has a molecular weight of 252.33 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethoxy-3,3-dimethyl-1H-isothiochromen-4-one is sourced from PubChem (CID 82886764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).