5-(3,4,5-Trimethoxyphenyl)-1,3,4-oxadiazole-2-thiol
Basic information
- CAS
23269-92-3- Standard SMILES
COc1cc(-c2n[nH]c(=S)o2)cc(OC)c1OC- InChIKey
IYUWDYZWKDQESI-UHFFFAOYSA-N- Molecular formula
- C11H12N2O4S
- Average molar mass
- 268.29 g/mol
- Monoisotopic mass
- 268.05177804
Names & identifiers
- Preferred name
- 5-(3,4,5-Trimethoxyphenyl)-1,3,4-oxadiazole-2-thiol
- IUPAC
- 5-(3,4,5-trimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
- English name
- 5-(3,4,5-TRIMETHOXY-PHENYL)-[1,3,4]OXADIAZOLE-2-THIOL
- Molecular formula
- C11H12N2O4S
- Molecular weight
- 268.29
Names & synonyms
23269-92-35-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thiol5-(3,4,5-Trimethoxy-phenyl)-[1,3,4]oxadiazole-2-thiol5-(3,4,5-trimethoxyphenyl)-3H-1,3,4-oxadiazole-2-thioneMFCD012369995-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2(3H)-thione1,3,4-Oxadiazole-2-thiol, 5-(3,4,5-trimethoxyphenyl)-1,3,4-Oxadiazole-2(3H)-thione, 5-(3,4,5-trimethoxyphenyl)-F2146-0020Oprea1_526446Oprea1_795534RARECHEM BG FB 0089
Show more names
SCHEMBL29006429DTXSID50354500BDBM152490SMSSF-00172431,3,4-Oxadiazole-2(3H)-thione,5-(3,4,5-trimethoxyphenyl)-ALBB-024531EBC-80056SBB027543
Database identifiers
- CAS
23269-92-3- PubChem CID
- 775110
- DTXSID
DTXSID50354500
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 93.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 336
Physicochemical properties
- Melting point
- 186 · 186-188 °C(Solv: ethanol (64-17-5))
- Boiling point
- 358.5 · 358.5±52.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- pka
- 4.09 · 4.09±0.70(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
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Compound notes
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