1-(diphenylphosphoroso)-N-{tricyclo[5.2.1.0^{2,6}]dec-4-en-8-yl}methanethioamide

• ChemBase ID: 80906
• Molecular Formular: C23H24NOPS
• Molecular Mass: 393.481521
• Monoisotopic Mass: 393.13162202
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)NC1C2C3C=CCC3C(C1)C2
• Canonical SMILES: S=C(P(=O)(c1ccccc1)c1ccccc1)NC1CC2CC1C1C2CC=C1
• InChI: InChI=1S/C23H24NOPS/c25-26(17-8-3-1-4-9-17,18-10-5-2-6-11-18)23(27)24-22-15-16-14-21(22)20-13-7-12-19(16)20/h1-11,13,16,19-22H,12,14-15H2,(H,24,27)
• InChIKey: YSKJWRGCOCIJFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylphosphoroso)-N-{tricyclo[5.2.1.0^{2,6}]dec-4-en-8-yl}methanethioamide
• IUPAC Traditional name: 1-(diphenylphosphoroso)-N-{tricyclo[5.2.1.0^{2,6}]dec-4-en-8-yl}methanethioamide
• Synonyms: N-tricyclo[5.2.1.0~2,6~]dec-4-en-8-yloxo(diphenyl)phosphoranecarbothioamide

Database IDs

• MDL Number: MFCD06796348
• PubChem SID: 162068025
• PubChem CID: 2776730

CALCULATED PROPERTIES

• Acid pKa: 10.653158
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.2457805
• LogD (pH = 7.4): 5.2455583
• Log P: 5.2458
• Molar Refractivity: 116.1655 cm^3
• Polarizability: 45.78945 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false