2,3-dihydro-1,4-benzoxathiin-2-ylmethanol

• ChemBase ID: 265629
• Molecular Formular: C9H10O2S
• Molecular Mass: 182.2395
• Monoisotopic Mass: 182.04015056
• SMILES: O1c2c(SCC1CO)cccc2
• Canonical SMILES: OCC1CSc2c(O1)cccc2
• InChI: InChI=1S/C9H10O2S/c10-5-7-6-12-9-4-2-1-3-8(9)11-7/h1-4,7,10H,5-6H2
• InChIKey: CHVOMUACRIMGII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzoxathiin-2-ylmethanol
• IUPAC Traditional name: 2,3-dihydro-1,4-benzoxathiin-2-ylmethanol
• Synonyms: 2,3-dihydro-1,4-benzoxathiin-2-ylmethanol

Database IDs

• MDL Number: MFCD15209552
• PubChem SID: 164321539
• PubChem CID: 22939063

CALCULATED PROPERTIES

• Acid pKa: 14.630865
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3822464
• LogD (pH = 7.4): 1.3822464
• Log P: 1.3822464
• Molar Refractivity: 49.4768 cm^3
• Polarizability: 19.467651 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.62

Product Information

• Purity: 95%