2-[4-(1,2,3-thiadiazol-4-yl)phenyl]acetonitrile

• ChemBase ID: 76234
• Molecular Formular: C10H7N3S
• Molecular Mass: 201.24768
• Monoisotopic Mass: 201.03606824
• SMILES: n1nc(cs1)c1ccc(cc1)CC#N
• Canonical SMILES: N#CCc1ccc(cc1)c1nnsc1
• InChI: InChI=1S/C10H7N3S/c11-6-5-8-1-3-9(4-2-8)10-7-14-13-12-10/h1-4,7H,5H2
• InChIKey: XNSPZXUZFHJCLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,2,3-thiadiazol-4-yl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[4-(1,2,3-thiadiazol-4-yl)phenyl]acetonitrile
• Synonyms: 4-(1,2,3-Thiadiazol-4-yl)phenylacetonitrile

Database IDs

• CAS Number: 175205-46-6
• MDL Number: MFCD00052105
• PubChem SID: 162041141
• PubChem CID: 2737290

CALCULATED PROPERTIES

• Acid pKa: 13.866271
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2907557
• LogD (pH = 7.4): 2.2907562
• Log P: 2.2907562
• Molar Refractivity: 55.4071 cm^3
• Polarizability: 21.72315 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant