3,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-4-one

C11H12O3S — CID 60892207

IUPAC3,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-4-one
SMILESCc1cccc2c1S(=O)(=O)CC(C)C2=O
InChIInChI=1S/C11H12O3S/c1-7-4-3-5-9-10(12)8(2)6-15(13,14)11(7)9/h3-5,8H,6H2,1-2H3
InChIKeyBVTPGTPTXJNXQV-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.60
Rot. Bonds

About 3,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-4-one

3,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-4-one (PubChem CID 60892207) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 3,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name3,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-4-one
PubChem CID60892207
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name3,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-4-one
SMILESCc1cccc2c1S(=O)(=O)CC(C)C2=O
InChIInChI=1S/C11H12O3S/c1-7-4-3-5-9-10(12)8(2)6-15(13,14)11(7)9/h3-5,8H,6H2,1-2H3
InChIKeyBVTPGTPTXJNXQV-UHFFFAOYSA-N
XLogP1.60
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-4-one?
The IUPAC name of 3,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-4-one (CID 60892207) is 3,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 3,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 3,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-4-one is Cc1cccc2c1S(=O)(=O)CC(C)C2=O.
What is the InChIKey of 3,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-4-one?
The InChIKey is BVTPGTPTXJNXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-7-4-3-5-9-10(12)8(2)6-15(13,14)11(7)9/h3-5,8H,6H2,1-2H3.
What are the key properties of 3,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-4-one?
3,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-4-one has a molecular weight of 224.28 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 60892207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).