6-methoxy-1-methyl-2-(methylsulfanyl)-3,4-dihydro-2H-1λ4-benzothiopyran-4-one

• ChemBase ID: 796088
• Molecular Formular: C12H15O2S2
• Molecular Mass: 255.3763
• Monoisotopic Mass: 255.05134672
• SMILES: C1C([S](c2ccc(cc2C1=O)OC)C)SC
• Canonical SMILES: CSC1CC(=O)c2c([S]1C)ccc(c2)OC
• InChI: InChI=1S/C12H15O2S2/c1-14-8-4-5-11-9(6-8)10(13)7-12(15-2)16(11)3/h4-6,12H,7H2,1-3H3
• InChIKey: YFGYVINVXBMCGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1-methyl-2-(methylsulfanyl)-3,4-dihydro-2H-1λ^4-benzothiopyran-4-one
• IUPAC Traditional name: 6-methoxy-1-methyl-2-(methylsulfanyl)-2,3-dihydro-1H-1λ^4-benzothiopyran-4-one
• Synonyms: 6-methoxy-2,2-dimethylthiochroman-4-one

Database IDs

• CAS Number: 111424-51-2

CALCULATED PROPERTIES

• Acid pKa: 6.233786
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.007573
• LogD (pH = 7.4): 1.4827212
• Log P: 2.0645
• Molar Refractivity: 70.1343 cm^3
• Polarizability: 28.2231 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%