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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Related Compounds

5,8-dimethoxy-3,3-dimethyl-1H-isothiochromen-4-one
CID 82886764
4-methoxy-7-methyl-2,3-dihydroinden-1-one
CID 600490
4-methoxy-7-methyl-2,3-dihydroisoindol-1-one
CID 130064642
4,7-dimethoxy-2,2-dimethyl-3H-inden-1-one
CID 18614118
6-methoxy-3,3-dimethyl-1H-isothiochromen-4-one
CID 82888811
6-bromo-1-methoxy-4-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 82024134
5-fluoro-8-methoxy-3-methyl-1H-isothiochromen-4-one
CID 82888216
5-methoxy-2,2,8-trimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 84641314
6-fluoro-9-methoxy-3-methyl-3,4-dihydro-1H-2-benzothiepin-5-one
CID 82886195
N-ethyl-5-fluoro-8-methoxy-3,3-dimethyl-1,4-dihydroisothiochromen-4-amine
CID 82886185
9-methoxy-6-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82888183
2,2,4,7-tetramethylindene-1,3-dione
CID 139764535

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).