2-(prop-2-yn-1-ylsulfanyl)ethan-1-amine hydrochloride

• ChemBase ID: 277742
• Molecular Formular: C5H10ClNS
• Molecular Mass: 151.6576
• Monoisotopic Mass: 151.02224801
• SMILES: C(#C)CSCCN.Cl
• Canonical SMILES: NCCSCC#C.Cl
• InChI: InChI=1S/C5H9NS.ClH/c1-2-4-7-5-3-6;/h1H,3-6H2;1H
• InChIKey: ZEBBMXFZQBGQJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-yn-1-ylsulfanyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(prop-2-yn-1-ylsulfanyl)ethanamine hydrochloride
• Synonyms: 2-(prop-2-yn-1-ylsulfanyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD19982414
• PubChem SID: 164333652
• PubChem CID: 20147647

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.7131944
• LogD (pH = 7.4): -1.9356406
• Log P: 0.29121536
• Molar Refractivity: 34.6741 cm^3
• Polarizability: 13.440604 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 0.69

Product Information

• Purity: 95%