2-[(2-aminoethyl)sulfanyl]acetic acid hydrochloride

• ChemBase ID: 236302
• Molecular Formular: C4H10ClNO2S
• Molecular Mass: 171.6457
• Monoisotopic Mass: 171.01207725
• SMILES: C(=O)(O)CSCCN.Cl
• Canonical SMILES: NCCSCC(=O)O.Cl
• InChI: InChI=1S/C4H9NO2S.ClH/c5-1-2-8-3-4(6)7;/h1-3,5H2,(H,6,7);1H
• InChIKey: CJUJGECRDNSFKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminoethyl)sulfanyl]acetic acid hydrochloride
• IUPAC Traditional name: [(2-aminoethyl)sulfanyl]acetic acid hydrochloride
• Synonyms: 2-[(2-aminoethyl)sulfanyl]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD22369813
• PubChem SID: 164292212
• PubChem CID: 71755687

CALCULATED PROPERTIES

• Acid pKa: 4.176003
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9454584
• LogD (pH = 7.4): -2.9309804
• Log P: -2.930117
• Molar Refractivity: 33.2769 cm^3
• Polarizability: 13.246111 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): -2.816

Product Information

• Purity: 95%