2-chloro-5-(methoxymethyl)-1,3,4-thiadiazole

• ChemBase ID: 239080
• Molecular Formular: C4H5ClN2OS
• Molecular Mass: 164.6133
• Monoisotopic Mass: 163.98111147
• SMILES: s1c(nnc1COC)Cl
• Canonical SMILES: COCc1nnc(s1)Cl
• InChI: InChI=1S/C4H5ClN2OS/c1-8-2-3-6-7-4(5)9-3/h2H2,1H3
• InChIKey: CFDHRDUBZIULSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(methoxymethyl)-1,3,4-thiadiazole
• IUPAC Traditional name: 2-chloro-5-(methoxymethyl)-1,3,4-thiadiazole
• Synonyms: 2-chloro-5-(methoxymethyl)-1,3,4-thiadiazole

Database IDs

• MDL Number: MFCD18344922
• PubChem SID: 164294990
• PubChem CID: 63383599

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6112494
• LogD (pH = 7.4): 0.6112494
• Log P: 0.6112494
• Molar Refractivity: 37.3092 cm^3
• Polarizability: 13.820629 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.058

Product Information

• Purity: 95%