methyl 2-[(2-aminoethyl)sulfanyl]acetate hydrochloride

• ChemBase ID: 271032
• Molecular Formular: C5H12ClNO2S
• Molecular Mass: 185.67228
• Monoisotopic Mass: 185.02772731
• SMILES: C(=O)(OC)CSCCN.Cl
• Canonical SMILES: COC(=O)CSCCN.Cl
• InChI: InChI=1S/C5H11NO2S.ClH/c1-8-5(7)4-9-3-2-6;/h2-4,6H2,1H3;1H
• InChIKey: LBYBMKYIAODETE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2-aminoethyl)sulfanyl]acetate hydrochloride
• IUPAC Traditional name: methyl 2-[(2-aminoethyl)sulfanyl]acetate hydrochloride
• Synonyms: methyl 2-[(2-aminoethyl)sulfanyl]acetate hydrochloride

Database IDs

• MDL Number: MFCD17977054
• PubChem SID: 164326942
• PubChem CID: 170337

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5251858
• LogD (pH = 7.4): -2.7504287
• Log P: -0.52054626
• Molar Refractivity: 38.046 cm^3
• Polarizability: 15.318066 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): -0.234

Product Information

• Purity: 95%