3-methyl-3,4-dihydro-2H-1-benzothiopyran-4-one

• ChemBase ID: 273501
• Molecular Formular: C10H10OS
• Molecular Mass: 178.2508
• Monoisotopic Mass: 178.04523594
• SMILES: C1(=O)c2c(SCC1C)cccc2
• Canonical SMILES: CC1CSc2c(C1=O)cccc2
• InChI: InChI=1S/C10H10OS/c1-7-6-12-9-5-3-2-4-8(9)10(7)11/h2-5,7H,6H2,1H3
• InChIKey: XCJJYQRFPYKZAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3,4-dihydro-2H-1-benzothiopyran-4-one
• IUPAC Traditional name: 3-methyl-2,3-dihydro-1-benzothiopyran-4-one
• Synonyms: 3-methyl-3,4-dihydro-2H-1-benzothiopyran-4-one

Database IDs

• MDL Number: MFCD12132764
• PubChem SID: 164329411
• PubChem CID: 586043

CALCULATED PROPERTIES

• Acid pKa: 15.954562
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5366604
• LogD (pH = 7.4): 2.5366604
• Log P: 2.5366604
• Molar Refractivity: 51.9837 cm^3
• Polarizability: 20.066853 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.677

Product Information

• Purity: 95%