4-(methylsulfanyl)butane-1,2-diamine dihydrochloride

• ChemBase ID: 246540
• Molecular Formular: C5H16Cl2N2S
• Molecular Mass: 207.16494
• Monoisotopic Mass: 206.04112488
• SMILES: S(CCC(N)CN)C.Cl.Cl
• Canonical SMILES: NCC(CCSC)N.Cl.Cl
• InChI: InChI=1S/C5H14N2S.2ClH/c1-8-3-2-5(7)4-6;;/h5H,2-4,6-7H2,1H3;2*1H
• InChIKey: UONZZHAWPJHPLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)butane-1,2-diamine dihydrochloride
• IUPAC Traditional name: 4-(methylsulfanyl)butane-1,2-diamine dihydrochloride
• Synonyms: 4-(methylsulfanyl)butane-1,2-diamine dihydrochloride

Database IDs

• PubChem SID: 164302450
• PubChem CID: 71758022

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.0023465
• LogD (pH = 7.4): -2.8773708
• Log P: -0.35443926
• Molar Refractivity: 39.3761 cm^3
• Polarizability: 16.061192 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.099

Product Information

• Purity: 95%