2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile

• ChemBase ID: 79201
• Molecular Formular: C9H5N5O2S2
• Molecular Mass: 279.2983
• Monoisotopic Mass: 278.98846643
• SMILES: s1c(nnc1N)Sc1c(cc(cc1)[N+](=O)[O-])C#N
• Canonical SMILES: N#Cc1cc(ccc1Sc1nnc(s1)N)[N+](=O)[O-]
• InChI: InChI=1S/C9H5N5O2S2/c10-4-5-3-6(14(15)16)1-2-7(5)17-9-13-12-8(11)18-9/h1-3H,(H2,11,12)
• InChIKey: JNPWQAVABOYLKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile
• Synonyms: 2-[(5-Amino-1,3,4-thiadiazol-2-yl)thio]-5-nitrobenzonitrile

Database IDs

• CAS Number: 175135-68-9
• MDL Number: MFCD00067812
• PubChem SID: 162043964
• PubChem CID: 2774829

CALCULATED PROPERTIES

• Acid pKa: 14.332717
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2726946
• LogD (pH = 7.4): 2.2726958
• Log P: 2.2726958
• Molar Refractivity: 70.7666 cm^3
• Polarizability: 24.90159 Å^3
• Polar Surface Area: 121.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245-246°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%