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

• ChemBase ID: 269488
• Molecular Formular: C10H12S
• Molecular Mass: 164.26728
• Monoisotopic Mass: 164.06597138
• SMILES: c12c(CCC(C1)S)cccc2
• Canonical SMILES: SC1CCc2c(C1)cccc2
• InChI: InChI=1S/C10H12S/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-4,10-11H,5-7H2
• InChIKey: HWUAXZJWUTXYTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12152075
• PubChem SID: 164325398
• PubChem CID: 22442667

CALCULATED PROPERTIES

• Acid pKa: 10.024209
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.1863608
• LogD (pH = 7.4): 3.1854167
• Log P: 3.186373
• Molar Refractivity: 51.2875 cm^3
• Polarizability: 19.902533 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.187

Product Information

• Purity: 95%