(7aS)-2-phenyl-3-sulfanylidene-hexahydro-1H-pyrrolo[1,2-c]imidazolidin-1-one

• ChemBase ID: 133511
• Molecular Formular: C12H12N2OS
• Molecular Mass: 232.30148
• Monoisotopic Mass: 232.06703401
• SMILES: c1ccc(cc1)N1C(=O)[C@@H]2CCCN2C1=S
• Canonical SMILES: O=C1N(c2ccccc2)C(=S)N2[C@H]1CCC2
• InChI: InChI=1S/C12H12N2OS/c15-11-10-7-4-8-13(10)12(16)14(11)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2/t10-/m0/s1
• InChIKey: YNJJBMAKBUZCKN-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7aS)-2-phenyl-3-sulfanylidene-hexahydro-1H-pyrrolo[1,2-c]imidazolidin-1-one
• IUPAC Traditional name: (7aS)-2-phenyl-3-sulfanylidene-tetrahydropyrrolo[1,2-c]imidazolidin-1-one
• Synonyms: PTH-L-proline; PTH-L-脯氨酸

Database IDs

• CAS Number: 29635-99-2
• MDL Number: MFCD00070098
• PubChem SID: 24898315; 162227788
• PubChem CID: 854061

CALCULATED PROPERTIES

• Acid pKa: 13.608169
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1627135
• LogD (pH = 7.4): 2.1627133
• Log P: 2.1627135
• Molar Refractivity: 65.8943 cm^3
• Polarizability: 25.694593 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C