2-methoxy-5-methyl-1,3,4-thiadiazole

• ChemBase ID: 247625
• Molecular Formular: C4H6N2OS
• Molecular Mass: 130.16824
• Monoisotopic Mass: 130.02008382
• SMILES: s1c(nnc1C)OC
• Canonical SMILES: COc1nnc(s1)C
• InChI: InChI=1S/C4H6N2OS/c1-3-5-6-4(7-2)8-3/h1-2H3
• InChIKey: GHMYWMDTOIYYMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-methyl-1,3,4-thiadiazole
• IUPAC Traditional name: 2-methoxy-5-methyl-1,3,4-thiadiazole
• Synonyms: 2-methoxy-5-methyl-1,3,4-thiadiazole

Database IDs

• MDL Number: MFCD21146134
• PubChem SID: 164303535
• PubChem CID: 12816256

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.39793402
• LogD (pH = 7.4): 0.39793536
• Log P: 0.39793536
• Molar Refractivity: 31.7664 cm^3
• Polarizability: 11.643364 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.513

Product Information

• Purity: 95%