4-methanesulfinylbutan-2-amine hydrochloride

• ChemBase ID: 282739
• Molecular Formular: C5H14ClNOS
• Molecular Mass: 171.68876
• Monoisotopic Mass: 171.04846275
• SMILES: S(=O)(CCC(N)C)C.Cl
• Canonical SMILES: CC(CCS(=O)C)N.Cl
• InChI: InChI=1S/C5H13NOS.ClH/c1-5(6)3-4-8(2)7;/h5H,3-4,6H2,1-2H3;1H
• InChIKey: SWWJILQNFPJGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfinylbutan-2-amine hydrochloride
• IUPAC Traditional name: 4-methanesulfinylbutan-2-amine hydrochloride
• Synonyms: 4-methanesulfinylbutan-2-amine hydrochloride

Database IDs

• MDL Number: MFCD20501935
• PubChem SID: 180668270
• PubChem CID: 54595490

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.5952616
• LogD (pH = 7.4): -4.0538306
• Log P: -1.5761255
• Molar Refractivity: 37.9316 cm^3
• Polarizability: 15.080552 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.988

Product Information

• Purity: 95%