2-[(2-methylpropyl)sulfanyl]ethan-1-amine hydrochloride

• ChemBase ID: 243471
• Molecular Formular: C6H16ClNS
• Molecular Mass: 169.71594
• Monoisotopic Mass: 169.0691982
• SMILES: S(CC(C)C)CCN.Cl
• Canonical SMILES: NCCSCC(C)C.Cl
• InChI: InChI=1S/C6H15NS.ClH/c1-6(2)5-8-4-3-7;/h6H,3-5,7H2,1-2H3;1H
• InChIKey: AHXOYRZBBFSRFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylpropyl)sulfanyl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[(2-methylpropyl)sulfanyl]ethanamine hydrochloride
• Synonyms: 2-[(2-methylpropyl)sulfanyl]ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22578678
• PubChem SID: 164299381
• PubChem CID: 71757260

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6980075
• LogD (pH = 7.4): -0.93318534
• Log P: 1.3074355
• Molar Refractivity: 40.8381 cm^3
• Polarizability: 16.386822 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.547

Product Information

• Purity: 95%