methyl[2-(methylsulfanyl)ethyl]amine hydrochloride

• ChemBase ID: 237056
• Molecular Formular: C4H12ClNS
• Molecular Mass: 141.66278
• Monoisotopic Mass: 141.03789807
• SMILES: N(CCSC)C.Cl
• Canonical SMILES: CNCCSC.Cl
• InChI: InChI=1S/C4H11NS.ClH/c1-5-3-4-6-2;/h5H,3-4H2,1-2H3;1H
• InChIKey: FCGVQPRADOCBMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(methylsulfanyl)ethyl]amine hydrochloride
• IUPAC Traditional name: methyl[2-(methylsulfanyl)ethyl]amine hydrochloride
• Synonyms: methyl[2-(methylsulfanyl)ethyl]amine hydrochloride

Database IDs

• MDL Number: MFCD15202271
• PubChem SID: 164292966
• PubChem CID: 18670830

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.6142159
• LogD (pH = 7.4): -1.8407689
• Log P: 0.59949064
• Molar Refractivity: 31.8193 cm^3
• Polarizability: 12.693544 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 0.394

Product Information

• Purity: 95%