methyl 4-(propan-2-yl)-1,2,3-thiadiazole-5-carboxylate

• ChemBase ID: 39675
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: c1(c(nns1)C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1snnc1C(C)C
• InChI: InChI=1S/C7H10N2O2S/c1-4(2)5-6(7(10)11-3)12-9-8-5/h4H,1-3H3
• InChIKey: QEDSFJZQKJPAKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(propan-2-yl)-1,2,3-thiadiazole-5-carboxylate
• IUPAC Traditional name: methyl 4-isopropyl-1,2,3-thiadiazole-5-carboxylate
• Synonyms: Methyl 4-isopropyl-1,2,3-thiadiazole-5-carboxylate

Database IDs

• MDL Number: MFCD03001214
• PubChem SID: 161002982
• PubChem CID: 2763304

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.072792
• LogD (pH = 7.4): 2.072792
• Log P: 2.072792
• Molar Refractivity: 45.9583 cm^3
• Polarizability: 17.259905 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122 °C; 120-122°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%