(4R,7S,11S)-6-thia-1,3-diazatricyclo[5.3.1.04,11]undecan-2-one

• ChemBase ID: 169928
• Molecular Formular: C8H12N2OS
• Molecular Mass: 184.25868
• Monoisotopic Mass: 184.06703401
• SMILES: N12C(=O)N[C@H]3CS[C@H]([C@@H]13)CCC2
• Canonical SMILES: O=C1N[C@@H]2[C@@H]3N1CCC[C@@H]3SC2
• InChI: InChI=1S/C8H12N2OS/c11-8-9-5-4-12-6-2-1-3-10(8)7(5)6/h5-7H,1-4H2,(H,9,11)/t5-,6-,7-/m0/s1
• InChIKey: YPHBQXGSQAIZNC-ACZMJKKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,7S,11S)-6-thia-1,3-diazatricyclo[5.3.1.0^4,^1^1]undecan-2-one
• IUPAC Traditional name: (4R,7S,11S)-6-thia-1,3-diazatricyclo[5.3.1.0^4,^1^1]undecan-2-one
• Synonyms: (2aR,7aS,7bS)-Hexahydro-2H-1-thia-3,4a-diazacyclopent[cd]inden-4(3H)-one

Database IDs

• CAS Number: 1160173-32-9
• PubChem SID: 162264060
• PubChem CID: 42624229

CALCULATED PROPERTIES

• Acid pKa: 13.824864
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.056102555
• LogD (pH = 7.4): 0.056102455
• Log P: 0.0561026
• Molar Refractivity: 47.7476 cm^3
• Polarizability: 18.715483 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H294170

D-Biotin impurity. Used in the synthesis of D-Biotin.