3-{[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methyl}thiomorpholine hydrochloride

• ChemBase ID: 243085
• Molecular Formular: C11H14ClN3OS2
• Molecular Mass: 303.83136
• Monoisotopic Mass: 303.02668176
• SMILES: n1c(noc1CC1NCCSC1)c1cscc1.Cl
• Canonical SMILES: C1CNC(CS1)Cc1onc(n1)c1cscc1.Cl
• InChI: InChI=1S/C11H13N3OS2.ClH/c1-3-16-6-8(1)11-13-10(15-14-11)5-9-7-17-4-2-12-9;/h1,3,6,9,12H,2,4-5,7H2;1H
• InChIKey: OVUZYEOHZLNOOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methyl}thiomorpholine hydrochloride
• IUPAC Traditional name: 3-{[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methyl}thiomorpholine hydrochloride
• Synonyms: 3-{[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methyl}thiomorpholine hydrochloride

Database IDs

• MDL Number: MFCD22578584
• PubChem SID: 164298995
• PubChem CID: 71757157

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6826282
• LogD (pH = 7.4): 1.039336
• Log P: 2.139932
• Molar Refractivity: 81.4957 cm^3
• Polarizability: 27.391106 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.61

Product Information

• Purity: 95%