2-[(2-aminoethyl)sulfanyl]-1-methyl-1H-imidazole dihydrochloride

• ChemBase ID: 30591
• Molecular Formular: C6H13Cl2N3S
• Molecular Mass: 230.15852
• Monoisotopic Mass: 229.02072379
• SMILES: c1(n(ccn1)C)SCCN.Cl.Cl
• Canonical SMILES: NCCSc1nccn1C.Cl.Cl
• InChI: InChI=1S/C6H11N3S.2ClH/c1-9-4-3-8-6(9)10-5-2-7;;/h3-4H,2,5,7H2,1H3;2*1H
• InChIKey: OPKLWBYJDDYLDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminoethyl)sulfanyl]-1-methyl-1H-imidazole dihydrochloride
• IUPAC Traditional name: 2-[(2-aminoethyl)sulfanyl]-1-methylimidazole dihydrochloride
• Synonyms: 2-(1-Methyl-1H-imidazol-2-ylsulfanyl)-ethylamine dihydrochloride

Database IDs

• MDL Number: MFCD11506478
• PubChem SID: 160993898
• PubChem CID: 46736423

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8026166
• LogD (pH = 7.4): -1.6690347
• Log P: 0.33424976
• Molar Refractivity: 44.2947 cm^3
• Polarizability: 17.176682 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false