methyl 3-[(2-aminoethyl)sulfanyl]propanoate

• ChemBase ID: 274602
• Molecular Formular: C6H13NO2S
• Molecular Mass: 163.23792
• Monoisotopic Mass: 163.06669966
• SMILES: C(=O)(CCSCCN)OC
• Canonical SMILES: COC(=O)CCSCCN
• InChI: InChI=1S/C6H13NO2S/c1-9-6(8)2-4-10-5-3-7/h2-5,7H2,1H3
• InChIKey: LARGPGMAIZMTGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2-aminoethyl)sulfanyl]propanoate
• IUPAC Traditional name: methyl 3-[(2-aminoethyl)sulfanyl]propanoate
• Synonyms: methyl 3-[(2-aminoethyl)sulfanyl]propanoate

Database IDs

• MDL Number: MFCD12092149
• PubChem SID: 164330512
• PubChem CID: 22287103

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0813994
• LogD (pH = 7.4): -2.3163147
• Log P: -0.07597759
• Molar Refractivity: 42.647 cm^3
• Polarizability: 17.14862 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.16

Product Information

• Purity: 95%