1-N,3-N-bis(2-sulfanylethyl)benzene-1,3-dicarboxamide

• ChemBase ID: 126050
• Molecular Formular: C12H16N2O2S2
• Molecular Mass: 284.39764
• Monoisotopic Mass: 284.06531976
• SMILES: O=C(NCCS)c1cccc(c1)C(=O)NCCS
• Canonical SMILES: SCCNC(=O)c1cccc(c1)C(=O)NCCS
• InChI: InChI=1S/C12H16N2O2S2/c15-11(13-4-6-17)9-2-1-3-10(8-9)12(16)14-5-7-18/h1-3,8,17-18H,4-7H2,(H,13,15)(H,14,16)
• InChIKey: JUTBAVRYDAKVGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,3-N-bis(2-sulfanylethyl)benzene-1,3-dicarboxamide
• IUPAC Traditional name: 1-N,3-N-bis(2-sulfanylethyl)benzene-1,3-dicarboxamide
• Synonyms: BDET; BDETH₂; N,N′-Bis(2-mercaptoethyl)-1,3-benzenedicarboxamide; BDTH2

Database IDs

• CAS Number: 351994-94-0
• PubChem SID: 162220391
• PubChem CID: 21133161
• Chemspider ID: 19238563
• MeSH Name: 1,3-benzenediamidoethanethiol
• Wikipedia Title: BDTH2

CALCULATED PROPERTIES

• Acid pKa: 9.77028
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 0.9325764
• LogD (pH = 7.4): 0.93088216
• Log P: 0.9325984
• Molar Refractivity: 78.958 cm^3
• Polarizability: 29.48577 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132–135 °C
• Density: 1.23 g/mL