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

• ChemBase ID: 229923
• Molecular Formular: C9H7Cl2N3S2
• Molecular Mass: 292.20798
• Monoisotopic Mass: 290.9458446
• SMILES: s1c(nnc1N)SCc1c(Cl)cccc1Cl
• Canonical SMILES: Nc1nnc(s1)SCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C9H7Cl2N3S2/c10-6-2-1-3-7(11)5(6)4-15-9-14-13-8(12)16-9/h1-3H,4H2,(H2,12,13)
• InChIKey: GRRLYGYAFVUVSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2,6-dichlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-{[(2,6-dichlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(2,6-Dichloro-benzylsulfanyl)-[1,3,4]thiadiazol-2-ylamine

Database IDs

• MDL Number: MFCD00121017
• PubChem SID: 164285833
• PubChem CID: 729702

CALCULATED PROPERTIES

• Acid pKa: 14.47241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.744866
• LogD (pH = 7.4): 3.7448676
• Log P: 3.7448676
• Molar Refractivity: 72.0665 cm^3
• Polarizability: 26.746635 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.221

Product Information

• Purity: 95%