4-isothiocyanato-2,1,3-benzothiadiazole

• ChemBase ID: 58961
• Molecular Formular: C7H3N3S2
• Molecular Mass: 193.24882
• Monoisotopic Mass: 192.97683911
• SMILES: n1snc2c(cccc12)N=C=S
• Canonical SMILES: S=C=Nc1cccc2c1nsn2
• InChI: InChI=1S/C7H3N3S2/c11-4-8-5-2-1-3-6-7(5)10-12-9-6/h1-3H
• InChIKey: JMBKFBYZSWMIOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanato-2,1,3-benzothiadiazole
• IUPAC Traditional name: 4-isothiocyanato-2,1,3-benzothiadiazole
• Synonyms: 4-Isothiocyanato-2,1,3-benzothiadiazole; 2,1,3-benzothiadiazol-4-yl isothiocyanate

Database IDs

• CAS Number: 109029-21-2
• MDL Number: MFCD02681991
• PubChem SID: 162063724
• PubChem CID: 2776285

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1387
• LogD (pH = 7.4): 3.1387
• Log P: 3.1387
• Molar Refractivity: 53.6033 cm^3
• Polarizability: 20.493364 Å^3
• Polar Surface Area: 38.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%