4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl 2-chloroacetate

• ChemBase ID: 92441
• Molecular Formular: C8H10ClN3O3S
• Molecular Mass: 263.7013
• Monoisotopic Mass: 263.01313988
• SMILES: n1c(c(ns1)N1CCOCC1)OC(=O)CCl
• Canonical SMILES: ClCC(=O)Oc1nsnc1N1CCOCC1
• InChI: InChI=1S/C8H10ClN3O3S/c9-5-6(13)15-8-7(10-16-11-8)12-1-3-14-4-2-12/h1-5H2
• InChIKey: DTJSHZDMNOSEFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl 2-chloroacetate
• IUPAC Traditional name: 4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl 2-chloroacetate
• Synonyms: 4-Morpholin-4-yl-1,2,5-thiadiazol-3-yl chloroacetate 97%

Database IDs

• CAS Number: 110638-01-2
• MDL Number: MFCD08235271
• PubChem SID: 162079139
• PubChem CID: 26967701

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5787603
• LogD (pH = 7.4): 1.5787607
• Log P: 1.5787607
• Molar Refractivity: 60.8499 cm^3
• Polarizability: 22.286781 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true