5-(4-Ethoxyphenyl)-1,3,4-oxadiazole-2-thiol
Basic information
- CAS
84159-98-8- Standard SMILES
CCOc1ccc(-c2n[nH]c(=S)o2)cc1- InChIKey
CVOZYGITIHHWNM-UHFFFAOYSA-N- Molecular formula
- C10H10N2O2S
- Average molar mass
- 222.27 g/mol
- Monoisotopic mass
- 222.04629874
Names & identifiers
- Preferred name
- 5-(4-Ethoxyphenyl)-1,3,4-oxadiazole-2-thiol
- IUPAC
- 5-(4-ethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
- English name
- 5-(4-Ethoxyphenyl)-1,3,4-oxadiazole-2-thiol
- Molecular formula
- C10H10N2O2S
- Molecular weight
- 222.26
Names & synonyms
5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thiol84159-98-8DTXSID70357972RefChem:299914DTXCID803090285-(4-Ethoxyphenyl)-1,3,4-oxadiazole-2(3H)-thione5-(4-ethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione1,3,4-Oxadiazole-2(3H)-thione, 5-(4-ethoxyphenyl)-MFCD06655274F2146-0012MLS-0260472.0001CBMicro_009875
Show more names
ASISCHEM D51147Oprea1_243635MLS001007356cid_873479CHEMBL1603385BDBM46616HMS2693E24SMSSF-0017306
Database identifiers
- CAS
84159-98-8- PubChem CID
- 873479
- DTXSID
DTXSID70357972- ChEMBL
CHEMBL1603385
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 74.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 273
Experimental & physicochemical properties
Solubility>33.3 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 175 · 175-176 °C(Solv: ethanol (64-17-5))
- Boiling point
- 305.4 · 305.4±44.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- pka
- 4.42 · 4.42±0.70(Predicted)
- Appearance
- White to off-white Solid
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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