8-oxa-3-azabicyclo[3.2.1]octane-2-thione

• ChemBase ID: 65365
• Molecular Formular: C6H9NOS
• Molecular Mass: 143.20676
• Monoisotopic Mass: 143.04048491
• SMILES: C1C2CNC(=S)C(C1)O2
• Canonical SMILES: S=C1NCC2OC1CC2
• InChI: InChI=1S/C6H9NOS/c9-6-5-2-1-4(8-5)3-7-6/h4-5H,1-3H2,(H,7,9)
• InChIKey: HEAWCPGCWNVSHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxa-3-azabicyclo[3.2.1]octane-2-thione
• IUPAC Traditional name: 8-oxa-3-azabicyclo[3.2.1]octane-2-thione
• Synonyms: 8-Oxa-3-azabicyclo[3.2.1]octane-4-thione

Database IDs

• CAS Number: 1291487-34-7
• MDL Number: MFCD18839244
• PubChem SID: 162031104
• PubChem CID: 66521747

CALCULATED PROPERTIES

• Acid pKa: 10.355395
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.3622024
• LogD (pH = 7.4): 0.3617887
• Log P: 0.41513166
• Molar Refractivity: 38.7944 cm^3
• Polarizability: 15.587392 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%