2,3-dihydro-1-benzofuran-5-thiol

• ChemBase ID: 268935
• Molecular Formular: C8H8OS
• Molecular Mass: 152.21352
• Monoisotopic Mass: 152.02958588
• SMILES: c12c(OCC2)ccc(c1)S
• Canonical SMILES: Sc1ccc2c(c1)CCO2
• InChI: InChI=1S/C8H8OS/c10-7-1-2-8-6(5-7)3-4-9-8/h1-2,5,10H,3-4H2
• InChIKey: VXUIGXVJRLQEBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzofuran-5-thiol
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-5-thiol
• Synonyms: 2,3-dihydro-1-benzofuran-5-thiol

Database IDs

• MDL Number: MFCD11189399
• PubChem SID: 164324845
• PubChem CID: 21618508

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.90162104
• Log P: 1.9486703
• Molar Refractivity: 43.8406 cm^3
• Polarizability: 16.91815 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 6.1589684
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8661156

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.674

Product Information

• Purity: 95%