8-methoxy-3,3,5-trimethyl-1H-isothiochromen-4-one

C13H16O2S — CID 82886966

IUPAC8-methoxy-3,3,5-trimethyl-1H-isothiochromen-4-one
SMILESCOc1ccc(C)c2c1CSC(C)(C)C2=O
InChIInChI=1S/C13H16O2S/c1-8-5-6-10(15-4)9-7-16-13(2,3)12(14)11(8)9/h5-6H,7H2,1-4H3
InChIKeyXJURDYBNYYZBOK-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.21
Rot. Bonds1

About 8-methoxy-3,3,5-trimethyl-1H-isothiochromen-4-one

8-methoxy-3,3,5-trimethyl-1H-isothiochromen-4-one (PubChem CID 82886966) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 8-methoxy-3,3,5-trimethyl-1H-isothiochromen-4-one.

Molecular Properties

Compound Name8-methoxy-3,3,5-trimethyl-1H-isothiochromen-4-one
PubChem CID82886966
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name8-methoxy-3,3,5-trimethyl-1H-isothiochromen-4-one
SMILESCOc1ccc(C)c2c1CSC(C)(C)C2=O
InChIInChI=1S/C13H16O2S/c1-8-5-6-10(15-4)9-7-16-13(2,3)12(14)11(8)9/h5-6H,7H2,1-4H3
InChIKeyXJURDYBNYYZBOK-UHFFFAOYSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3,3,5-trimethyl-1H-isothiochromen-4-one?
The IUPAC name of 8-methoxy-3,3,5-trimethyl-1H-isothiochromen-4-one (CID 82886966) is 8-methoxy-3,3,5-trimethyl-1H-isothiochromen-4-one.
What is the SMILES notation for 8-methoxy-3,3,5-trimethyl-1H-isothiochromen-4-one?
The canonical SMILES for 8-methoxy-3,3,5-trimethyl-1H-isothiochromen-4-one is COc1ccc(C)c2c1CSC(C)(C)C2=O.
What is the InChIKey of 8-methoxy-3,3,5-trimethyl-1H-isothiochromen-4-one?
The InChIKey is XJURDYBNYYZBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-8-5-6-10(15-4)9-7-16-13(2,3)12(14)11(8)9/h5-6H,7H2,1-4H3.
What are the key properties of 8-methoxy-3,3,5-trimethyl-1H-isothiochromen-4-one?
8-methoxy-3,3,5-trimethyl-1H-isothiochromen-4-one has a molecular weight of 236.34 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3,3,5-trimethyl-1H-isothiochromen-4-one is sourced from PubChem (CID 82886966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).