3-acetyl-2-methyl-2,3-dihydrothiochromen-4-one

C12H12O2S — CID 12677775

IUPAC3-acetyl-2-methyl-2,3-dihydrothiochromen-4-one
SMILESCC(=O)C1C(=O)c2ccccc2SC1C
InChIInChI=1S/C12H12O2S/c1-7(13)11-8(2)15-10-6-4-3-5-9(10)12(11)14/h3-6,8,11H,1-2H3
InChIKeyRMULJWZZLHBTKA-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.57
Rot. Bonds1

About 3-acetyl-2-methyl-2,3-dihydrothiochromen-4-one

3-acetyl-2-methyl-2,3-dihydrothiochromen-4-one (PubChem CID 12677775) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is 3-acetyl-2-methyl-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name3-acetyl-2-methyl-2,3-dihydrothiochromen-4-one
PubChem CID12677775
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name3-acetyl-2-methyl-2,3-dihydrothiochromen-4-one
SMILESCC(=O)C1C(=O)c2ccccc2SC1C
InChIInChI=1S/C12H12O2S/c1-7(13)11-8(2)15-10-6-4-3-5-9(10)12(11)14/h3-6,8,11H,1-2H3
InChIKeyRMULJWZZLHBTKA-UHFFFAOYSA-N
XLogP2.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-acetyl-2-methyl-2,3-dihydrothiochromen-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 3-acetyl-2-methyl-2,3-dihydrothiochromen-4-one?
The IUPAC name of 3-acetyl-2-methyl-2,3-dihydrothiochromen-4-one (CID 12677775) is 3-acetyl-2-methyl-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 3-acetyl-2-methyl-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 3-acetyl-2-methyl-2,3-dihydrothiochromen-4-one is CC(=O)C1C(=O)c2ccccc2SC1C.
What is the InChIKey of 3-acetyl-2-methyl-2,3-dihydrothiochromen-4-one?
The InChIKey is RMULJWZZLHBTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c1-7(13)11-8(2)15-10-6-4-3-5-9(10)12(11)14/h3-6,8,11H,1-2H3.
What are the key properties of 3-acetyl-2-methyl-2,3-dihydrothiochromen-4-one?
3-acetyl-2-methyl-2,3-dihydrothiochromen-4-one has a molecular weight of 220.29 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-methyl-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 12677775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).