2-methyl-3-sulfanylidene-hexahydro-1H-pyrrolo[1,2-c]imidazolidin-1-one

• ChemBase ID: 133489
• Molecular Formular: C7H10N2OS
• Molecular Mass: 170.2321
• Monoisotopic Mass: 170.05138395
• SMILES: CN1C(=O)C2CCCN2C1=S
• Canonical SMILES: O=C1N(C)C(=S)N2C1CCC2
• InChI: InChI=1S/C7H10N2OS/c1-8-6(10)5-3-2-4-9(5)7(8)11/h5H,2-4H2,1H3
• InChIKey: NRMNEJAWNNAIBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-sulfanylidene-hexahydro-1H-pyrrolo[1,2-c]imidazolidin-1-one
• IUPAC Traditional name: 2-methyl-3-sulfanylidene-tetrahydropyrrolo[1,2-c]imidazolidin-1-one
• Synonyms: MTH-DL-Proline

Database IDs

• CAS Number: 1968-34-9
• MDL Number: MFCD00056893
• PubChem SID: 162227766; 24897026
• PubChem CID: 3645899

CALCULATED PROPERTIES

• Acid pKa: 15.535229
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.504755
• LogD (pH = 7.4): 0.504755
• Log P: 0.504755
• Molar Refractivity: 46.1167 cm^3
• Polarizability: 17.954779 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

DETAILS

Sigma Aldrich - M5631

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