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

• ChemBase ID: 279328
• Molecular Formular: C9H10S
• Molecular Mass: 150.2407
• Monoisotopic Mass: 150.05032132
• SMILES: c12c(CC(C1)S)cccc2
• Canonical SMILES: SC1Cc2c(C1)cccc2
• InChI: InChI=1S/C9H10S/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4,9-10H,5-6H2
• InChIKey: JQITYXAHMGVHIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12067424
• PubChem SID: 164335238
• PubChem CID: 18792679

CALCULATED PROPERTIES

• Acid pKa: 9.987675
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.7417912
• LogD (pH = 7.4): 2.7407641
• Log P: 2.7418044
• Molar Refractivity: 46.6865 cm^3
• Polarizability: 18.055082 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.628

Product Information

• Purity: 95%