4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline dihydrochloride

• ChemBase ID: 260340
• Molecular Formular: C8H9Cl2N3S2
• Molecular Mass: 282.21316
• Monoisotopic Mass: 280.96149466
• SMILES: c1(scnn1)Sc1ccc(N)cc1.Cl.Cl
• Canonical SMILES: Nc1ccc(cc1)Sc1scnn1.Cl.Cl
• InChI: InChI=1S/C8H7N3S2.2ClH/c9-6-1-3-7(4-2-6)13-8-11-10-5-12-8;;/h1-5H,9H2;2*1H
• InChIKey: PSKNBIIQFLUIMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline dihydrochloride
• IUPAC Traditional name: 4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline dihydrochloride
• Synonyms: 4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline dihydrochloride

Database IDs

• MDL Number: MFCD12197180
• PubChem SID: 164316250
• PubChem CID: 45791553

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7907271
• LogD (pH = 7.4): 1.7923448
• Log P: 1.7923654
• Molar Refractivity: 58.247 cm^3
• Polarizability: 21.05202 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 0.632

Product Information

• Purity: 95%