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

• ChemBase ID: 266379
• Molecular Formular: C9H10OS
• Molecular Mass: 166.2401
• Monoisotopic Mass: 166.04523594
• SMILES: c12c(CSCC1O)cccc2
• Canonical SMILES: OC1CSCc2c1cccc2
• InChI: InChI=1S/C9H10OS/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2
• InChIKey: LMGWYNSDSPJQFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02183485
• PubChem SID: 164322289
• PubChem CID: 319249

CALCULATED PROPERTIES

• Acid pKa: 14.086327
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7054815
• LogD (pH = 7.4): 1.7054815
• Log P: 1.7054816
• Molar Refractivity: 48.2738 cm^3
• Polarizability: 18.799969 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.347

Product Information

• Purity: 95%