1,2,3,4-tetrahydronaphthalene-1-thiol

• ChemBase ID: 263858
• Molecular Formular: C10H12S
• Molecular Mass: 164.26728
• Monoisotopic Mass: 164.06597138
• SMILES: c12c(CCCC1S)cccc2
• Canonical SMILES: SC1CCCc2c1cccc2
• InChI: InChI=1S/C10H12S/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10-11H,3,5,7H2
• InChIKey: IYLBYXJQNPUFQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydronaphthalene-1-thiol
• IUPAC Traditional name: 1,2,3,4-tetrahydronaphthalene-1-thiol
• Synonyms: 1,2,3,4-tetrahydronaphthalene-1-thiol

Database IDs

• MDL Number: MFCD10688798
• PubChem SID: 164319768
• PubChem CID: 13812355

CALCULATED PROPERTIES

• Acid pKa: 9.795901
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.34226
• LogD (pH = 7.4): 3.3406641
• Log P: 3.3422804
• Molar Refractivity: 51.1335 cm^3
• Polarizability: 19.982334 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.387

Product Information

• Purity: 95%