(3aR,7aR)-octahydro-1H-1,3-benzodiazole-2-thione

• ChemBase ID: 231817
• Molecular Formular: C7H12N2S
• Molecular Mass: 156.24858
• Monoisotopic Mass: 156.07211939
• SMILES: C1(=S)N[C@H]2[C@H](N1)CCCC2
• Canonical SMILES: S=C1N[C@H]2[C@H](N1)CCCC2
• InChI: InChI=1S/C7H12N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h5-6H,1-4H2,(H2,8,9,10)/t5-,6-/m1/s1
• InChIKey: INYFNNKRGLROQV-PHDIDXHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aR)-octahydro-1H-1,3-benzodiazole-2-thione
• IUPAC Traditional name: (3aR,7aR)-octahydro-1,3-benzodiazole-2-thione
• Synonyms: (3aR,7aR)-octahydro-2H-benzimidazole-2-thione

Database IDs

• MDL Number: MFCD06657732
• PubChem SID: 164287727
• PubChem CID: 720912

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 13.291991
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.2163316
• LogD (pH = 7.4): 1.216331
• Log P: 1.2163318
• Molar Refractivity: 45.0413 cm^3
• Polarizability: 17.876339 Å^3
• Polar Surface Area: 24.06 Å^2

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 0.77

Product Information

• Purity: 95%