3-[(2-aminoethyl)sulfanyl]propan-1-ol

• ChemBase ID: 271034
• Molecular Formular: C5H13NOS
• Molecular Mass: 135.22782
• Monoisotopic Mass: 135.07178504
• SMILES: S(CCCO)CCN
• Canonical SMILES: NCCSCCCO
• InChI: InChI=1S/C5H13NOS/c6-2-5-8-4-1-3-7/h7H,1-6H2
• InChIKey: MCTRSQMRIMPHLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminoethyl)sulfanyl]propan-1-ol
• IUPAC Traditional name: 3-[(2-aminoethyl)sulfanyl]propan-1-ol
• Synonyms: 3-[(2-aminoethyl)sulfanyl]propan-1-ol

Database IDs

• MDL Number: MFCD11619783
• PubChem SID: 164326944
• PubChem CID: 43249438

CALCULATED PROPERTIES

• Acid pKa: 15.947293
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.5724666
• LogD (pH = 7.4): -2.807815
• Log P: -0.56701
• Molar Refractivity: 38.2516 cm^3
• Polarizability: 15.146262 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.353

Product Information

• Purity: 95%