2-[(2-aminoethyl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide

• ChemBase ID: 34790
• Molecular Formular: C12H18N2OS
• Molecular Mass: 238.34912
• Monoisotopic Mass: 238.11398421
• SMILES: c1(NC(=O)CSCCN)c(cccc1C)C
• Canonical SMILES: NCCSCC(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C12H18N2OS/c1-9-4-3-5-10(2)12(9)14-11(15)8-16-7-6-13/h3-5H,6-8,13H2,1-2H3,(H,14,15)
• InChIKey: HIEZYOFTBHOECD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminoethyl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
• IUPAC Traditional name: 2-[(2-aminoethyl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
• Synonyms: 2-[(2-Aminoethyl)thio]-N-(2,6-dimethylphenyl)-acetamide

Database IDs

• MDL Number: MFCD00994183
• PubChem SID: 160998097
• PubChem CID: 3508040

CALCULATED PROPERTIES

• Acid pKa: 13.993457
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1835052
• LogD (pH = 7.4): -0.17391025
• Log P: 1.7947043
• Molar Refractivity: 71.6366 cm^3
• Polarizability: 27.013039 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false