4-[4-(oxiran-2-ylmethoxy)phenyl]-1,2,3-thiadiazole

• ChemBase ID: 91960
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: n1nc(cs1)c1ccc(cc1)OCC1CO1
• Canonical SMILES: O1CC1COc1ccc(cc1)c1nnsc1
• InChI: InChI=1S/C11H10N2O2S/c1-3-9(14-5-10-6-15-10)4-2-8(1)11-7-16-13-12-11/h1-4,7,10H,5-6H2
• InChIKey: LIGGKGOCYSZEDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(oxiran-2-ylmethoxy)phenyl]-1,2,3-thiadiazole
• IUPAC Traditional name: 4-[4-(oxiran-2-ylmethoxy)phenyl]-1,2,3-thiadiazole
• Synonyms: 4-[4-(Oxiran-2-ylmethoxy)phenyl]-1,2,3-thiadiazole 95%+

Database IDs

• MDL Number: MFCD01571095
• PubChem SID: 162078658
• PubChem CID: 2737103

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.278654
• LogD (pH = 7.4): 2.2786546
• Log P: 2.2786546
• Molar Refractivity: 60.3281 cm^3
• Polarizability: 24.370567 Å^3
• Polar Surface Area: 47.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-72°C

Safety Information

• Storage Warning: Irritant