2-(ethanesulfinyl)ethan-1-amine hydrochloride

• ChemBase ID: 272915
• Molecular Formular: C4H12ClNOS
• Molecular Mass: 157.66218
• Monoisotopic Mass: 157.03281269
• SMILES: S(=O)(CCN)CC.Cl
• Canonical SMILES: NCCS(=O)CC.Cl
• InChI: InChI=1S/C4H11NOS.ClH/c1-2-7(6)4-3-5;/h2-5H2,1H3;1H
• InChIKey: NIQJHEYGKQXMLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483214
• PubChem SID: 164328825
• PubChem CID: 54592694

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.449184
• LogD (pH = 7.4): -3.1379204
• Log P: -1.543663
• Molar Refractivity: 33.4786 cm^3
• Polarizability: 13.241089 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.024

Product Information

• Purity: 95%