5-isothiocyanato-2,1,3-benzothiadiazole

• ChemBase ID: 80560
• Molecular Formular: C7H3N3S2
• Molecular Mass: 193.24882
• Monoisotopic Mass: 192.97683911
• SMILES: s1nc2c(n1)ccc(c2)N=C=S
• Canonical SMILES: S=C=Nc1ccc2c(c1)nsn2
• InChI: InChI=1S/C7H3N3S2/c11-4-8-5-1-2-6-7(3-5)10-12-9-6/h1-3H
• InChIKey: HHDWFDQYUFKNCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isothiocyanato-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-isothiocyanato-2,1,3-benzothiadiazole
• Synonyms: 2,1,3-Benzothiadiazol-5-yl isothiocyanate; 5-Isothiocyanato-2,1,3-benzothiadiazole

Database IDs

• CAS Number: 337508-62-0
• MDL Number: MFCD02681895
• PubChem SID: 162067680
• PubChem CID: 2776292

CALCULATED PROPERTIES

• Molar Refractivity: 53.6033 cm^3
• Polarizability: 20.486727 Å^3
• Polar Surface Area: 38.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1386993
• LogD (pH = 7.4): 3.1387
• Log P: 3.1387

PROPERTIES

Physical Property

• Melting Point: 93-95°C

Safety Information

• Storage Warning: Harmful