3,4-dihydro-2H-1-benzopyran-4-thiol

• ChemBase ID: 264109
• Molecular Formular: C9H10OS
• Molecular Mass: 166.2401
• Monoisotopic Mass: 166.04523594
• SMILES: c12c(OCCC1S)cccc2
• Canonical SMILES: SC1CCOc2c1cccc2
• InChI: InChI=1S/C9H10OS/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-4,9,11H,5-6H2
• InChIKey: PWBOSRJZNBKKQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1-benzopyran-4-thiol
• IUPAC Traditional name: 3,4-dihydro-2H-1-benzopyran-4-thiol
• Synonyms: 3,4-dihydro-2H-1-benzopyran-4-thiol

Database IDs

• MDL Number: MFCD10692502
• PubChem SID: 164320019
• PubChem CID: 18937545

CALCULATED PROPERTIES

• Acid pKa: 9.753939
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1439955
• LogD (pH = 7.4): 2.1422381
• Log P: 2.1440182
• Molar Refractivity: 47.9815 cm^3
• Polarizability: 18.858187 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.278

Product Information

• Purity: 95%