2-(propan-2-ylsulfanyl)ethan-1-amine hydrochloride

• ChemBase ID: 55135
• Molecular Formular: C5H14ClNS
• Molecular Mass: 155.68936
• Monoisotopic Mass: 155.05354813
• SMILES: S(C(C)C)CCN.Cl
• Canonical SMILES: NCCSC(C)C.Cl
• InChI: InChI=1S/C5H13NS.ClH/c1-5(2)7-4-3-6;/h5H,3-4,6H2,1-2H3;1H
• InChIKey: HYOKJISSQZYCIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-ylsulfanyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(isopropylsulfanyl)ethanamine hydrochloride
• Synonyms: [2-(Isopropylthio)ethyl]amine hydrochloride

Database IDs

• CAS Number: 927-69-5
• MDL Number: MFCD18205887
• PubChem SID: 162059898
• PubChem CID: 54758985

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.2724946
• LogD (pH = 7.4): -1.5050381
• Log P: 0.7327373
• Molar Refractivity: 36.3105 cm^3
• Polarizability: 14.541509 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false