1,2,3-thiadiazol-4-yl propanoate

• ChemBase ID: 295564
• Molecular Formular: C5H6N2O2S
• Molecular Mass: 158.17834
• Monoisotopic Mass: 158.01499844
• SMILES: CCC(=O)Oc1csnn1
• Canonical SMILES: CCC(=O)Oc1csnn1
• InChI: InChI=1S/C5H6N2O2S/c1-2-5(8)9-4-3-10-7-6-4/h3H,2H2,1H3
• InChIKey: WRPXSUZKYITUIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-thiadiazol-4-yl propanoate
• IUPAC Traditional name: 1,2,3-thiadiazol-4-yl propanoate
• Synonyms: 1,2,3-Thiadiazole-4-carboxylic acid ethyl ester; Ethyl 1,2,3-thiadiazole-4-carboxylate; 1,2,3-噻重氮-4-羧酸乙酯

Database IDs

• CAS Number: 3989-36-4
• MDL Number: MFCD00052100
• PubChem SID: 180681095
• PubChem CID: 42552768

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4642377
• LogD (pH = 7.4): 1.4642378
• Log P: 1.4642378
• Molar Refractivity: 36.4288 cm^3
• Polarizability: 13.699864 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-84°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%