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

• ChemBase ID: 153561
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: CN1C(=O)C2CC(CN2C1=S)O
• Canonical SMILES: OC1CN2C(C1)C(=O)N(C2=S)C
• InChI: InChI=1S/C7H10N2O2S/c1-8-6(11)5-2-4(10)3-9(5)7(8)12/h4-5,10H,2-3H2,1H3
• InChIKey: ZZUPZXRWJQEYEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2-methyl-3-sulfanylidene-hexahydro-1H-pyrrolo[1,2-c]imidazolidin-1-one
• IUPAC Traditional name: 6-hydroxy-2-methyl-3-sulfanylidene-tetrahydropyrrolo[1,2-c]imidazolidin-1-one
• Synonyms: MTH-DL-Hydroxyproline

Database IDs

• CAS Number: 104809-12-3
• MDL Number: MFCD00056894
• PubChem SID: 162247700
• PubChem CID: 3533472

CALCULATED PROPERTIES

• Acid pKa: 14.431157
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6429426
• LogD (pH = 7.4): -0.64294267
• Log P: -0.6429426
• Molar Refractivity: 47.4346 cm^3
• Polarizability: 18.60386 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C7H10N2O2S