3,4-dihydro-2H-1-benzothiopyran-4-ol

• ChemBase ID: 266192
• Molecular Formular: C9H10OS
• Molecular Mass: 166.2401
• Monoisotopic Mass: 166.04523594
• SMILES: c12c(SCCC1O)cccc2
• Canonical SMILES: OC1CCSc2c1cccc2
• InChI: InChI=1S/C9H10OS/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4,8,10H,5-6H2
• InChIKey: FWVSZXYNCFXKRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00006883
• PubChem SID: 164322102
• PubChem CID: 375102

CALCULATED PROPERTIES

• Acid pKa: 14.313312
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6785371
• LogD (pH = 7.4): 1.678537
• Log P: 1.6785371
• Molar Refractivity: 48.2486 cm^3
• Polarizability: 18.783827 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 1.608

Product Information

• Purity: 95%