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

• ChemBase ID: 265645
• Molecular Formular: C9H10S
• Molecular Mass: 150.2407
• Monoisotopic Mass: 150.05032132
• SMILES: c12c(CCC1S)cccc2
• Canonical SMILES: SC1CCc2c1cccc2
• InChI: InChI=1S/C9H10S/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2
• InChIKey: UHWWKRHQAPAMPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10689662
• PubChem SID: 164321555
• PubChem CID: 14954677

CALCULATED PROPERTIES

• Acid pKa: 9.79307
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.8976912
• LogD (pH = 7.4): 2.8960848
• Log P: 2.8977118
• Molar Refractivity: 46.5325 cm^3
• Polarizability: 18.135355 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.828

Product Information

• Purity: 95%