hexahydro-2H-1λ6,5-[1λ6]thieno[2,3-c]pyrrole-1,1-dione

• ChemBase ID: 254531
• Molecular Formular: C6H11NO2S
• Molecular Mass: 161.22204
• Monoisotopic Mass: 161.0510496
• SMILES: S1(=O)(=O)C2C(CC1)CNC2
• Canonical SMILES: O=S1(=O)CCC2C1CNC2
• InChI: InChI=1S/C6H11NO2S/c8-10(9)2-1-5-3-7-4-6(5)10/h5-7H,1-4H2
• InChIKey: XUHXWYFUDSFSMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexahydro-2H-1λ^6,5-[1λ^6]thieno[2,3-c]pyrrole-1,1-dione
• IUPAC Traditional name: hexahydro-2H-1λ^6,5-[1λ^6]thieno[2,3-c]pyrrole-1,1-dione
• Synonyms: hexahydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide

Database IDs

• MDL Number: MFCD09702322
• PubChem SID: 164310441
• PubChem CID: 42942931

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.4344935
• LogD (pH = 7.4): -3.3770156
• Log P: -1.254815
• Molar Refractivity: 38.053 cm^3
• Polarizability: 16.06522 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): -1.305

Product Information

• Purity: 95%