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

• ChemBase ID: 267006
• Molecular Formular: C8H7N3S2
• Molecular Mass: 209.29128
• Monoisotopic Mass: 209.00813924
• SMILES: c1(scnn1)Sc1c(N)cccc1
• Canonical SMILES: Nc1ccccc1Sc1nncs1
• InChI: InChI=1S/C8H7N3S2/c9-6-3-1-2-4-7(6)13-8-11-10-5-12-8/h1-5H,9H2
• InChIKey: CJBSPMNTGXDOHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11132433
• PubChem SID: 164322916
• PubChem CID: 28401689

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7919894
• LogD (pH = 7.4): 1.7923607
• Log P: 1.7923654
• Molar Refractivity: 58.247 cm^3
• Polarizability: 21.056257 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.782

Product Information

• Purity: 95%