3-(1H-indol-3-yldisulfanyl)-1H-indole

• ChemBase ID: 167892
• Molecular Formular: C16H12N2S2
• Molecular Mass: 296.40988
• Monoisotopic Mass: 296.04419039
• SMILES: c1ccc2c(c1)c(c[nH]2)SSc1c[nH]c2c1cccc2
• Canonical SMILES: c1ccc2c(c1)c(SSc1c[nH]c3c1cccc3)c[nH]2
• InChI: InChI=1S/C16H12N2S2/c1-3-7-13-11(5-1)15(9-17-13)19-20-16-10-18-14-8-4-2-6-12(14)16/h1-10,17-18H
• InChIKey: NNBHHSOOWJVMMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yldisulfanyl)-1H-indole
• IUPAC Traditional name: 3-(1H-indol-3-yldisulfanyl)-1H-indole
• Synonyms: 3,3'-Dithiobis-1H-indole; Diindol-3-yl Disulfide; 3,3'-Diindolyl Disulphide

Database IDs

• CAS Number: 61830-39-5
• PubChem SID: 162262025
• PubChem CID: 3692626

CALCULATED PROPERTIES

• Acid pKa: 14.398249
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 4.771269
• LogD (pH = 7.4): 4.771269
• Log P: 4.771269
• Molar Refractivity: 84.6332 cm^3
• Polarizability: 36.611973 Å^3
• Polar Surface Area: 31.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Pale Brown Solid
• Melting Point: 218-220°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D455070

An precursor for 3-Mercaptoindole

REFERENCES

• Harris, R.L.N.: Tetrahedron Letters, 51, 4465 (1969)