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

• ChemBase ID: 133994
• Molecular Formular: C7H12N2OS2
• Molecular Mass: 204.31298
• Monoisotopic Mass: 204.03910501
• SMILES: CN1C(=O)C(NC1=S)CCSC
• Canonical SMILES: CSCCC1NC(=S)N(C1=O)C
• InChI: InChI=1S/C7H12N2OS2/c1-9-6(10)5(3-4-12-2)8-7(9)11/h5H,3-4H2,1-2H3,(H,8,11)
• InChIKey: GQSMFARWFJRERX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-[2-(methylsulfanyl)ethyl]-2-sulfanylideneimidazolidin-4-one
• IUPAC Traditional name: 3-methyl-5-[2-(methylsulfanyl)ethyl]-2-sulfanylideneimidazolidin-4-one
• Synonyms: MTH-DL-Methionine

Database IDs

• CAS Number: 877-49-6
• MDL Number: MFCD00057196
• PubChem SID: 162228271; 24896979
• PubChem CID: 3709679

CALCULATED PROPERTIES

• Acid pKa: 11.071825
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8835141
• LogD (pH = 7.4): 0.88342386
• Log P: 0.8835178
• Molar Refractivity: 55.5163 cm^3
• Polarizability: 21.741531 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - M5131

Biochem/physiol Actions
MTH-DL-Methionine is a methylthiohydantoin amino acid derivative.