2,3-dihydro-1H-indene-5-thiol

• ChemBase ID: 245601
• Molecular Formular: C9H10S
• Molecular Mass: 150.2407
• Monoisotopic Mass: 150.05032132
• SMILES: c12c(ccc(c1)S)CCC2
• Canonical SMILES: Sc1ccc2c(c1)CCC2
• InChI: InChI=1S/C9H10S/c10-9-5-4-7-2-1-3-8(7)6-9/h4-6,10H,1-3H2
• InChIKey: CLYYJRUVOVLSDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-indene-5-thiol
• IUPAC Traditional name: 2,3-dihydro-1H-indene-5-thiol
• Synonyms: 2,3-dihydro-1H-inden-5-yl hydrosulfide

Database IDs

• CAS Number: 55119-14-7
• MDL Number: MFCD06655306
• PubChem SID: 164301511
• PubChem CID: 4961853

CALCULATED PROPERTIES

• Acid pKa: 6.692739
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.0481749
• LogD (pH = 7.4): 2.364977
• Log P: 3.0741386
• Molar Refractivity: 46.949 cm^3
• Polarizability: 18.037569 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.548

Product Information

• Purity: 95%