3-[(4-aminophenyl)sulfanyl]propan-1-ol

• ChemBase ID: 271110
• Molecular Formular: C9H13NOS
• Molecular Mass: 183.27062
• Monoisotopic Mass: 183.07178504
• SMILES: c1(SCCCO)ccc(N)cc1
• Canonical SMILES: OCCCSc1ccc(cc1)N
• InChI: InChI=1S/C9H13NOS/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5,11H,1,6-7,10H2
• InChIKey: SKMRHSCBMAJRJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-aminophenyl)sulfanyl]propan-1-ol
• IUPAC Traditional name: 3-[(4-aminophenyl)sulfanyl]propan-1-ol
• Synonyms: 3-[(4-aminophenyl)sulfanyl]propan-1-ol

Database IDs

• MDL Number: MFCD11635129
• PubChem SID: 164327020
• PubChem CID: 43299111

CALCULATED PROPERTIES

• Acid pKa: 15.946666
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9980656
• LogD (pH = 7.4): 1.0380816
• Log P: 1.0386168
• Molar Refractivity: 54.7242 cm^3
• Polarizability: 20.652351 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 0.867

Product Information

• Purity: 95%