2-[(1-aminobutan-2-yl)sulfanyl]-1,4-dichlorobenzene hydrochloride

• ChemBase ID: 272910
• Molecular Formular: C10H14Cl3NS
• Molecular Mass: 286.64886
• Monoisotopic Mass: 284.99125349
• SMILES: c1(SC(CN)CC)cc(ccc1Cl)Cl.Cl
• Canonical SMILES: CCC(Sc1cc(Cl)ccc1Cl)CN.Cl
• InChI: InChI=1S/C10H13Cl2NS.ClH/c1-2-8(6-13)14-10-5-7(11)3-4-9(10)12;/h3-5,8H,2,6,13H2,1H3;1H
• InChIKey: CVVDHGFXJLZGEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-aminobutan-2-yl)sulfanyl]-1,4-dichlorobenzene hydrochloride
• IUPAC Traditional name: 2-[(1-aminobutan-2-yl)sulfanyl]-1,4-dichlorobenzene hydrochloride
• Synonyms: 2-[(1-aminobutan-2-yl)sulfanyl]-1,4-dichlorobenzene hydrochloride

Database IDs

• MDL Number: MFCD18483213
• PubChem SID: 164328820
• PubChem CID: 54592692

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6727657
• LogD (pH = 7.4): 1.5653132
• Log P: 3.6661563
• Molar Refractivity: 65.4945 cm^3
• Polarizability: 26.009573 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 4.083

Product Information

• Purity: 95%