5-[(3aR,6S,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoic acid
[CAS# 40720-05-6]

Identification

• Name: 5-[(3aR,6S,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoic acid
• Synonyms: 5-[(3Ar,6S,6As)-2,5,5-Triketo-1,3,3A,4,6,6A-Hexahydrothieno[3,4-D]Imidazol-6-Yl]Valeric Acid; 1H-Thieno(3,4-D)Imidazole-4-Pentanoic Acid, Hexahydro-2-Oxo-, 5,5-Dioxide, (3As,4S,6Ar)-; 1H-Thieno(3,4-D)Imidazole-4-Pentanoic Acid, Hexahydro-2-Oxo-, 5,5-Dioxide, (3As-(3Aalpha,4Beta,6Aalpha))-
• Molecular Formula: C₁₀H₁₆N₂O₅S
• Molecular Weight: 276.31
• CAS Registry Number: 40720-05-6
• SMILES: [C@H]1([S](C[C@H]2[C@@H]1NC(N2)=O)(=O)=O)CCCCC(=O)O
• InChI: 1S/C10H16N2O5S/c13-8(14)4-2-1-3-7-9-6(5-18(7,16)17)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
• InChIKey: QPFQYMONYBAUCY-ZKWXMUAHSA-N

Properties

• Density: 1.383g/cm³ (Cal.)
• Boiling point: 706.658°C at 760 mmHg (Cal.)
• Flash point: 381.173°C (Cal.)