2-(ethylsulfanyl)propanimidamide hydrochloride

• ChemBase ID: 241648
• Molecular Formular: C5H13ClN2S
• Molecular Mass: 168.68812
• Monoisotopic Mass: 168.04879711
• SMILES: C(=N)(C(SCC)C)N.Cl
• Canonical SMILES: CC(C(=N)N)SCC.Cl
• InChI: InChI=1S/C5H12N2S.ClH/c1-3-8-4(2)5(6)7;/h4H,3H2,1-2H3,(H3,6,7);1H
• InChIKey: IXZIZRKBWPHSED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)propanimidamide hydrochloride
• IUPAC Traditional name: 2-(ethylsulfanyl)propanimidamide hydrochloride
• Synonyms: 2-(ethylsulfanyl)propanimidamide hydrochloride

Database IDs

• MDL Number: MFCD22565887
• PubChem SID: 164297558
• PubChem CID: 71756829

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9404428
• LogD (pH = 7.4): -1.9321121
• Log P: 0.4749087
• Molar Refractivity: 48.8319 cm^3
• Polarizability: 14.8656225 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 0.158

Product Information

• Purity: 95%