5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanal

• ChemBase ID: 5141
• Molecular Formular: C10H16N2O2S
• Molecular Mass: 228.31124
• Monoisotopic Mass: 228.09324876
• SMILES: C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
• Canonical SMILES: O=CCCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C10H16N2O2S/c13-5-3-1-2-4-8-9-7(6-15-8)11-10(14)12-9/h5,7-9H,1-4,6H2,(H2,11,12,14)/t7-,8-,9-/m0/s1
• InChIKey: ARDNWGMSCXSPBF-CIUDSAMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanal
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanal
• Synonyms: 5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL

Database IDs

• PubChem SID: 160968571; 99443968
• PubChem CID: 11840927

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.588709
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.16080737
• LogD (pH = 7.4): 0.16080715
• Log P: 0.1608074
• Molar Refractivity: 59.1255 cm^3
• Polarizability: 23.211416 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.36
• LOG S: -2.41
• Solubility (Water): 8.97e-01 g/l

DETAILS

DrugBank - DB07497

Drug information: experimental