5-[2-(methylsulfanyl)ethyl]-3-phenyl-2-sulfanylideneimidazolidin-4-one

• ChemBase ID: 155266
• Molecular Formular: C12H14N2OS2
• Molecular Mass: 266.38236
• Monoisotopic Mass: 266.05475508
• SMILES: CSCCC1C(=O)N(C(=S)N1)c1ccccc1
• Canonical SMILES: CSCCC1NC(=S)N(C1=O)c1ccccc1
• InChI: InChI=1S/C12H14N2OS2/c1-17-8-7-10-11(15)14(12(16)13-10)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,16)
• InChIKey: KALSXWPXUWRLOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(methylsulfanyl)ethyl]-3-phenyl-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 5-[2-(methylsulfanyl)ethyl]-3-phenyl-2-sulfanylideneimidazolidin-4-one
• Synonyms: PTH-methionine

Database IDs

• CAS Number: 4370-90-5
• EC Number: 224-464-0
• MDL Number: MFCD00038433
• PubChem SID: 24898223; 162249404
• PubChem CID: 2872023

CALCULATED PROPERTIES

• Acid pKa: 11.651974
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.541476
• LogD (pH = 7.4): 2.5414522
• Log P: 2.5414762
• Molar Refractivity: 75.2939 cm^3
• Polarizability: 29.483582 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: MU2700000
• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C12H14N2OS2