5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N,N-bis[2-(methanesulfonylsulfanyl)ethyl]pentanamide

• ChemBase ID: 162299
• Molecular Formular: C16H29N3O6S5
• Molecular Mass: 519.74296
• Monoisotopic Mass: 519.06599066
• SMILES: C1S[C@@H](CCCCC(=O)N(CCSS(=O)(=O)C)CCSS(=O)(=O)C)[C@H]2NC(=O)N[C@@H]12
• Canonical SMILES: O=C1N[C@@H]2[C@H](N1)[C@@H](SC2)CCCCC(=O)N(CCSS(=O)(=O)C)CCSS(=O)(=O)C
• InChI: InChI=1S/C16H29N3O6S5/c1-29(22,23)27-9-7-19(8-10-28-30(2,24)25)14(20)6-4-3-5-13-15-12(11-26-13)17-16(21)18-15/h12-13,15H,3-11H2,1-2H3,(H2,17,18,21)/t12-,13-,15-/m0/s1
• InChIKey: WZHWRGACRKJFAB-YDHLFZDLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N,N-bis[2-(methanesulfonylsulfanyl)ethyl]pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N,N-bis[2-(methanesulfonylsulfanyl)ethyl]pentanamide
• Synonyms: N,N-Bis(ethylmethanethiosulfonate) Biotinamide

Database IDs

• CAS Number: 1217607-38-9
• PubChem SID: 162256434
• PubChem CID: 46780834

CALCULATED PROPERTIES

• Acid pKa: 13.4014
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0155587
• LogD (pH = 7.4): -1.0155575
• Log P: -1.0155572
• Molar Refractivity: 122.9747 cm^3
• Polarizability: 50.16332 Å^3
• Polar Surface Area: 129.72 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B433900

Biotin lipids derivatives.