5-(2-methyl-1,3-thiazol-4-yl)thiophene-3-carbonitrile

• ChemBase ID: 299955
• Molecular Formular: C9H6N2S2
• Molecular Mass: 206.28734
• Monoisotopic Mass: 205.9972402
• SMILES: s1c(nc(c1)c1scc(c1)C#N)C
• Canonical SMILES: N#Cc1csc(c1)c1csc(n1)C
• InChI: InChI=1S/C9H6N2S2/c1-6-11-8(5-12-6)9-2-7(3-10)4-13-9/h2,4-5H,1H3
• InChIKey: GUGQVFVXDSCPCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methyl-1,3-thiazol-4-yl)thiophene-3-carbonitrile
• IUPAC Traditional name: 5-(2-methyl-1,3-thiazol-4-yl)thiophene-3-carbonitrile
• Synonyms: 4-(4-Cyano-2-thienyl)-2-methylthiazole

Database IDs

• MDL Number: MFCD22682940
• PubChem SID: 180685486
• PubChem CID: 71741372

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.421182
• LogD (pH = 7.4): 2.42142
• Log P: 2.4214232
• Molar Refractivity: 53.0828 cm^3
• Polarizability: 21.320436 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501

Product Information

• Purity: 97%