1-phenylpropane-1-thiol

• ChemBase ID: 237548
• Molecular Formular: C9H12S
• Molecular Mass: 152.25658
• Monoisotopic Mass: 152.06597138
• SMILES: c1(C(S)CC)ccccc1
• Canonical SMILES: CCC(c1ccccc1)S
• InChI: InChI=1S/C9H12S/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3
• InChIKey: WKTSFRBEJWLNKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10693936
• PubChem SID: 164293458
• PubChem CID: 9920430

CALCULATED PROPERTIES

• Acid pKa: 9.800979
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.2925646
• LogD (pH = 7.4): 3.2909873
• Log P: 3.292585
• Molar Refractivity: 47.8945 cm^3
• Polarizability: 18.961824 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.252

Product Information

• Purity: 95%