2-sulfanyl-N'-(2-sulfanylbenzoyl)benzohydrazide

• ChemBase ID: 162343
• Molecular Formular: C14H12N2O2S2
• Molecular Mass: 304.38728
• Monoisotopic Mass: 304.03401963
• SMILES: c1cccc(c1C(=O)NNC(=O)c1c(cccc1)S)S
• Canonical SMILES: O=C(c1ccccc1S)NNC(=O)c1ccccc1S
• InChI: InChI=1S/C14H12N2O2S2/c17-13(9-5-1-3-7-11(9)19)15-16-14(18)10-6-2-4-8-12(10)20/h1-8,19-20H,(H,15,17)(H,16,18)
• InChIKey: BCDWFVITTFIUNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl-N'-(2-sulfanylbenzoyl)benzohydrazide
• IUPAC Traditional name: 2-sulfanyl-N'-(2-sulfanylbenzoyl)benzohydrazide
• Synonyms: BMC-Disulfide; (8aR,12aR)-rel-Octahydro-4,5,1,8-benzodithiadiazecine-2,7(3H,6H)-dione; rac-trans-1,2-Bis(2-mercaptoacetamido)cyclohexane Disulfide

Database IDs

• CAS Number: 1217678-56-2
• PubChem SID: 162256478
• PubChem CID: 397256

CALCULATED PROPERTIES

• Acid pKa: 5.414648
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 1.9115478
• LogD (pH = 7.4): -0.04978886
• Log P: 2.2750256
• Molar Refractivity: 84.6924 cm^3
• Polarizability: 31.680426 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate
• Melting Point: 245-250°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B481460

A useful synthetic intermediate.