(3S)-2,3-dihydro-1-benzothiophen-3-ol

• ChemBase ID: 240651
• Molecular Formular: C8H8OS
• Molecular Mass: 152.21352
• Monoisotopic Mass: 152.02958588
• SMILES: S1c2c([C@@H](C1)O)cccc2
• Canonical SMILES: O[C@@H]1CSc2c1cccc2
• InChI: InChI=1S/C8H8OS/c9-7-5-10-8-4-2-1-3-6(7)8/h1-4,7,9H,5H2/t7-/m1/s1
• InChIKey: GYWNZRQEOZRAPT-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-2,3-dihydro-1-benzothiophen-3-ol
• IUPAC Traditional name: (3S)-2,3-dihydro-1-benzothiophen-3-ol
• Synonyms: (3S)-2,3-dihydro-1-benzothiophen-3-ol

Database IDs

• MDL Number: MFCD22421778
• PubChem SID: 164296561
• PubChem CID: 71353679

CALCULATED PROPERTIES

• Acid pKa: 13.952706
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4626698
• LogD (pH = 7.4): 1.4626697
• Log P: 1.4626698
• Molar Refractivity: 43.5372 cm^3
• Polarizability: 16.940126 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 1.449

Product Information

• Purity: 95%