2-[(2-aminoethyl)sulfanyl]ethan-1-ol

• ChemBase ID: 85793
• Molecular Formular: C4H11NOS
• Molecular Mass: 121.20124
• Monoisotopic Mass: 121.05613498
• SMILES: S(CCN)CCO
• Canonical SMILES: NCCSCCO
• InChI: InChI=1S/C4H11NOS/c5-1-3-7-4-2-6/h6H,1-5H2
• InChIKey: ZRZOERYTFAWUQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminoethyl)sulfanyl]ethan-1-ol
• IUPAC Traditional name: 2-[(2-aminoethyl)sulfanyl]ethanol
• Synonyms: 2-((2-aminoethyl)thio)ethanol; 2-[(2-Aminoethyl)thio]ethan-1-ol

Database IDs

• CAS Number: 24304-84-5
• MDL Number: MFCD00154135
• PubChem SID: 162072909
• PubChem CID: 90457

CALCULATED PROPERTIES

• Acid pKa: 15.545861
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.7881603
• LogD (pH = 7.4): -3.0213413
• Log P: -0.78287715
• Molar Refractivity: 33.5402 cm^3
• Polarizability: 13.307014 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%