5-{[(2,6-dichlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 243892
• Molecular Formular: C9H6Cl2N2S3
• Molecular Mass: 309.25834
• Monoisotopic Mass: 307.90701656
• SMILES: s1c(nnc1S)SCc1c(Cl)cccc1Cl
• Canonical SMILES: Sc1nnc(s1)SCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C9H6Cl2N2S3/c10-6-2-1-3-7(11)5(6)4-15-9-13-12-8(14)16-9/h1-3H,4H2,(H,12,14)
• InChIKey: LIJIYFUJPCLRFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2,6-dichlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-{[(2,6-dichlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-[(2,6-dichlorobenzyl)thio]-1,3,4-thiadiazole-2-thiol

Database IDs

• MDL Number: MFCD00833132
• PubChem SID: 164299802
• PubChem CID: 2546202

CALCULATED PROPERTIES

• Acid pKa: 6.23364
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.596404
• LogD (pH = 7.4): 3.6622431
• Log P: 4.667001
• Molar Refractivity: 75.3759 cm^3
• Polarizability: 28.669668 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.154

Product Information

• Purity: 95%