6-methyl-2,2-dioxo-6,7-dihydro-1H-isothiochromen-4-one

C10H12O3S — CID 67555557

IUPAC6-methyl-2,2-dioxo-6,7-dihydro-1H-isothiochromen-4-one
SMILESCC1C=C2C(=O)CS(=O)(=O)CC2=CC1
InChIInChI=1S/C10H12O3S/c1-7-2-3-8-5-14(12,13)6-10(11)9(8)4-7/h3-4,7H,2,5-6H2,1H3
InChIKeyFTGJPYRIQNTULP-UHFFFAOYSA-N
MW212.27 g/mol
LogP0.88
Rot. Bonds

About 6-methyl-2,2-dioxo-6,7-dihydro-1H-isothiochromen-4-one

6-methyl-2,2-dioxo-6,7-dihydro-1H-isothiochromen-4-one (PubChem CID 67555557) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is 6-methyl-2,2-dioxo-6,7-dihydro-1H-isothiochromen-4-one.

Molecular Properties

Compound Name6-methyl-2,2-dioxo-6,7-dihydro-1H-isothiochromen-4-one
PubChem CID67555557
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name6-methyl-2,2-dioxo-6,7-dihydro-1H-isothiochromen-4-one
SMILESCC1C=C2C(=O)CS(=O)(=O)CC2=CC1
InChIInChI=1S/C10H12O3S/c1-7-2-3-8-5-14(12,13)6-10(11)9(8)4-7/h3-4,7H,2,5-6H2,1H3
InChIKeyFTGJPYRIQNTULP-UHFFFAOYSA-N
XLogP0.88
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2,2-dioxo-6,7-dihydro-1H-isothiochromen-4-one?
The IUPAC name of 6-methyl-2,2-dioxo-6,7-dihydro-1H-isothiochromen-4-one (CID 67555557) is 6-methyl-2,2-dioxo-6,7-dihydro-1H-isothiochromen-4-one.
What is the SMILES notation for 6-methyl-2,2-dioxo-6,7-dihydro-1H-isothiochromen-4-one?
The canonical SMILES for 6-methyl-2,2-dioxo-6,7-dihydro-1H-isothiochromen-4-one is CC1C=C2C(=O)CS(=O)(=O)CC2=CC1.
What is the InChIKey of 6-methyl-2,2-dioxo-6,7-dihydro-1H-isothiochromen-4-one?
The InChIKey is FTGJPYRIQNTULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-7-2-3-8-5-14(12,13)6-10(11)9(8)4-7/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 6-methyl-2,2-dioxo-6,7-dihydro-1H-isothiochromen-4-one?
6-methyl-2,2-dioxo-6,7-dihydro-1H-isothiochromen-4-one has a molecular weight of 212.27 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2,2-dioxo-6,7-dihydro-1H-isothiochromen-4-one is sourced from PubChem (CID 67555557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).