2-(tert-butylsulfanyl)ethan-1-amine hydrochloride

• ChemBase ID: 269180
• Molecular Formular: C6H16ClNS
• Molecular Mass: 169.71594
• Monoisotopic Mass: 169.0691982
• SMILES: C(SCCN)(C)(C)C.Cl
• Canonical SMILES: NCCSC(C)(C)C.Cl
• InChI: InChI=1S/C6H15NS.ClH/c1-6(2,3)8-5-4-7;/h4-5,7H2,1-3H3;1H
• InChIKey: YJAKJFWAOKKUJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butylsulfanyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(tert-butylsulfanyl)ethanamine hydrochloride
• Synonyms: 2-(tert-butylsulfanyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD00052000
• PubChem SID: 164325090
• PubChem CID: 2776973

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.0954416
• LogD (pH = 7.4): -1.3248335
• Log P: 0.909536
• Molar Refractivity: 40.9979 cm^3
• Polarizability: 16.388697 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0

Product Information

• Purity: 95%