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

• ChemBase ID: 175979
• Molecular Formular: C9H13N3O3S
• Molecular Mass: 243.28282
• Monoisotopic Mass: 243.06776229
• SMILES: c1(c(nsn1)OC[C@@H]1CO1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1nsnc1OC[C@H]1OC1
• 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/t7-/m0/s1
• InChIKey: ZGZYFNICRHUUGD-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 69500-53-4
• PubChem SID: 164231889
• PubChem CID: 11207262

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