6-ethyl-2,2-dioxo-1H-isothiochromen-4-one;6-ethyl-3-methyl-2,2-dioxo-1H-isothiochromen-4-one

C23H26O6S2 — CID 162193260

IUPAC6-ethyl-2,2-dioxo-1H-isothiochromen-4-one;6-ethyl-3-methyl-2,2-dioxo-1H-isothiochromen-4-one
SMILESCCc1ccc2c(c1)C(=O)C(C)S(=O)(=O)C2.CCc1ccc2c(c1)C(=O)CS(=O)(=O)C2
InChIInChI=1S/C12H14O3S.C11H12O3S/c1-3-9-4-5-10-7-16(14,15)8(2)12(13)11(10)6-9;1-2-8-3-4-9-6-15(13,14)7-11(12)10(9)5-8/h4-6,8H,3,7H2,1-2H3;3-5H,2,6-7H2,1H3
InChIKeyZQPGYZHLKBCUEN-UHFFFAOYSA-N
MW462.59 g/mol
LogP3.11
Rot. Bonds2

About 6-ethyl-2,2-dioxo-1H-isothiochromen-4-one;6-ethyl-3-methyl-2,2-dioxo-1H-isothiochromen-4-one

6-ethyl-2,2-dioxo-1H-isothiochromen-4-one;6-ethyl-3-methyl-2,2-dioxo-1H-isothiochromen-4-one (PubChem CID 162193260) has the molecular formula C23H26O6S2 and a molecular weight of 462.59 g/mol. Its IUPAC name is 6-ethyl-2,2-dioxo-1H-isothiochromen-4-one;6-ethyl-3-methyl-2,2-dioxo-1H-isothiochromen-4-one.

Molecular Properties

Compound Name6-ethyl-2,2-dioxo-1H-isothiochromen-4-one;6-ethyl-3-methyl-2,2-dioxo-1H-isothiochromen-4-one
PubChem CID162193260
Molecular FormulaC23H26O6S2
Molecular Weight462.59 g/mol
Exact Mass462.12
IUPAC Name6-ethyl-2,2-dioxo-1H-isothiochromen-4-one;6-ethyl-3-methyl-2,2-dioxo-1H-isothiochromen-4-one
SMILESCCc1ccc2c(c1)C(=O)C(C)S(=O)(=O)C2.CCc1ccc2c(c1)C(=O)CS(=O)(=O)C2
InChIInChI=1S/C12H14O3S.C11H12O3S/c1-3-9-4-5-10-7-16(14,15)8(2)12(13)11(10)6-9;1-2-8-3-4-9-6-15(13,14)7-11(12)10(9)5-8/h4-6,8H,3,7H2,1-2H3;3-5H,2,6-7H2,1H3
InChIKeyZQPGYZHLKBCUEN-UHFFFAOYSA-N
XLogP3.11
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-ethyl-2,2-dioxo-1H-isothiochromen-4-one;6-ethyl-3-methyl-2,2-dioxo-1H-isothiochromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2,2-dioxo-1H-isothiochromen-4-one;6-ethyl-3-methyl-2,2-dioxo-1H-isothiochromen-4-one?
The IUPAC name of 6-ethyl-2,2-dioxo-1H-isothiochromen-4-one;6-ethyl-3-methyl-2,2-dioxo-1H-isothiochromen-4-one (CID 162193260) is 6-ethyl-2,2-dioxo-1H-isothiochromen-4-one;6-ethyl-3-methyl-2,2-dioxo-1H-isothiochromen-4-one.
What is the SMILES notation for 6-ethyl-2,2-dioxo-1H-isothiochromen-4-one;6-ethyl-3-methyl-2,2-dioxo-1H-isothiochromen-4-one?
The canonical SMILES for 6-ethyl-2,2-dioxo-1H-isothiochromen-4-one;6-ethyl-3-methyl-2,2-dioxo-1H-isothiochromen-4-one is CCc1ccc2c(c1)C(=O)C(C)S(=O)(=O)C2.CCc1ccc2c(c1)C(=O)CS(=O)(=O)C2.
What is the InChIKey of 6-ethyl-2,2-dioxo-1H-isothiochromen-4-one;6-ethyl-3-methyl-2,2-dioxo-1H-isothiochromen-4-one?
The InChIKey is ZQPGYZHLKBCUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S.C11H12O3S/c1-3-9-4-5-10-7-16(14,15)8(2)12(13)11(10)6-9;1-2-8-3-4-9-6-15(13,14)7-11(12)10(9)5-8/h4-6,8H,3,7H2,1-2H3;3-5H,2,6-7H2,1H3.
What are the key properties of 6-ethyl-2,2-dioxo-1H-isothiochromen-4-one;6-ethyl-3-methyl-2,2-dioxo-1H-isothiochromen-4-one?
6-ethyl-2,2-dioxo-1H-isothiochromen-4-one;6-ethyl-3-methyl-2,2-dioxo-1H-isothiochromen-4-one has a molecular weight of 462.59 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2,2-dioxo-1H-isothiochromen-4-one;6-ethyl-3-methyl-2,2-dioxo-1H-isothiochromen-4-one is sourced from PubChem (CID 162193260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).