3-phenylpropane-1-thiol

• ChemBase ID: 273514
• Molecular Formular: C9H12S
• Molecular Mass: 152.25658
• Monoisotopic Mass: 152.06597138
• SMILES: SCCCc1ccccc1
• Canonical SMILES: SCCCc1ccccc1
• InChI: InChI=1S/C9H12S/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
• InChIKey: IUSDGVJFDZRIBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpropane-1-thiol
• IUPAC Traditional name: 3-phenylpropane-1-thiol
• Synonyms: 3-phenylpropane-1-thiol

Database IDs

• MDL Number: MFCD00004903
• PubChem SID: 164329424
• PubChem CID: 90596

CALCULATED PROPERTIES

• Acid pKa: 10.19789
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.1904871
• LogD (pH = 7.4): 3.189854
• Log P: 3.1904953
• Molar Refractivity: 48.2585 cm^3
• Polarizability: 18.881096 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.122

Product Information

• Purity: 95%