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

• ChemBase ID: 269745
• Molecular Formular: C8H6ClN3S2
• Molecular Mass: 243.73634
• Monoisotopic Mass: 242.96916689
• SMILES: c1(scnn1)Sc1c(cc(N)cc1)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)Sc1nncs1
• InChI: InChI=1S/C8H6ClN3S2/c9-6-3-5(10)1-2-7(6)14-8-12-11-4-13-8/h1-4H,10H2
• InChIKey: QUOZQXMRUXRXAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11132428
• PubChem SID: 164325655
• PubChem CID: 28401685

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3959768
• LogD (pH = 7.4): 2.3964047
• Log P: 2.39641
• Molar Refractivity: 63.0518 cm^3
• Polarizability: 22.986305 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 1.774

Product Information

• Purity: 95%