4-[4-(oxiran-2-ylmethoxy)-1,2,5-thiadiazol-3-yl]morpholine

• ChemBase ID: 175978
• Molecular Formular: C9H13N3O3S
• Molecular Mass: 243.28282
• Monoisotopic Mass: 243.06776229
• SMILES: c1(c(nsn1)OCC1CO1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1nsnc1OCC1OC1
• InChI: InChI=1S/C9H13N3O3S/c1-3-13-4-2-12(1)8-9(11-16-10-8)15-6-7-5-14-7/h7H,1-6H2
• InChIKey: ZGZYFNICRHUUGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(oxiran-2-ylmethoxy)-1,2,5-thiadiazol-3-yl]morpholine
• IUPAC Traditional name: 4-[4-(oxiran-2-ylmethoxy)-1,2,5-thiadiazol-3-yl]morpholine
• Synonyms: 4-[4-[-2-Oxiranylmethoxy]-1,2,5-thiadiazol-3-yl]-morpholine; 4-[4-(Oxiran-2-ylmethyloxy)-1,2,5-thiadiazol-3-yl]morpholine; rac 4-[4-(Oxiranylmethoxy)-1,2,5-thiadiazol-3-yl]morpholine

Database IDs

• CAS Number: 58827-68-2
• PubChem SID: 164231888
• PubChem CID: 10131034

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1177506
• LogD (pH = 7.4): 1.1177512
• Log P: 1.1177512
• Molar Refractivity: 60.1722 cm^3
• Polarizability: 22.059607 Å^3
• Polar Surface Area: 60.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Yellow Solid