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

• ChemBase ID: 51780
• Molecular Formular: C6H11N3S
• Molecular Mass: 157.23664
• Monoisotopic Mass: 157.06736837
• SMILES: c1(n(ccn1)C)SCCN
• Canonical SMILES: NCCSc1nccn1C
• InChI: InChI=1S/C6H11N3S/c1-9-4-3-8-6(9)10-5-2-7/h3-4H,2,5,7H2,1H3
• InChIKey: VEUQTALDNNAJHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminoethyl)sulfanyl]-1-methyl-1H-imidazole
• IUPAC Traditional name: 2-[(2-aminoethyl)sulfanyl]-1-methylimidazole
• Synonyms: 2-[(1-methyl-1H-imidazol-2-yl)thio]ethanamine; 2-[(2-Aminoethyl)sulfanyl]-1-methyl-1H-imidazole

Database IDs

• CAS Number: 142313-55-1
• MDL Number: MFCD06655922
• PubChem SID: 162056543
• PubChem CID: 4962504

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

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.174

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%