4-methyl-1,2,3-thiadiazole-5-carbonyl chloride

• ChemBase ID: 76203
• Molecular Formular: C4H3ClN2OS
• Molecular Mass: 162.59742
• Monoisotopic Mass: 161.96546141
• SMILES: n1nc(c(s1)C(=O)Cl)C
• Canonical SMILES: ClC(=O)c1snnc1C
• InChI: InChI=1S/C4H3ClN2OS/c1-2-3(4(5)8)9-7-6-2/h1H3
• InChIKey: SDNDOCTUXWLDIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,2,3-thiadiazole-5-carbonyl chloride
• IUPAC Traditional name: 4-methyl-1,2,3-thiadiazole-5-carbonyl chloride
• Synonyms: 5-(Chlorocarbonyl)-4-methyl-1,2,3-thiadiazole; 4-Methyl-1,2,3-thiadiazole-5-carbonyl chloride

Database IDs

• CAS Number: 59944-65-9
• MDL Number: MFCD00173831
• PubChem SID: 162041111
• PubChem CID: 2736982

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0167055
• LogD (pH = 7.4): 1.0167056
• Log P: 1.0167056
• Molar Refractivity: 35.8463 cm^3
• Polarizability: 13.0355625 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-96°C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon

Product Information

• Purity: 90%