4-{[5-(2-Naphthyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-2-butyn-1-ol
Basic information
- CAS
889946-54-7- Standard SMILES
OCC#CCSc1nnc(-c2ccc3ccccc3c2)o1- InChIKey
VMFZMRZGGGVTKR-UHFFFAOYSA-N- Molecular formula
- C16H12N2O2S
- Average molar mass
- 296.3 g/mol
Names & identifiers
- Preferred name
- 4-{[5-(2-Naphthyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-2-butyn-1-ol
- IUPAC
- 4-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-yn-1-ol
- English name
- 4-{[5-(naphthalen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}but-2-yn-1-ol
- Molecular formula
- C16H12N2O2S
- Molecular weight
- 296.34
Names & synonyms
889946-54-74-{[5-(2-naphthyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-2-butyn-1-ol4-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-yn-1-ol4-((5-(naphthalen-2-yl)-1,3,4-oxadiazol-2-yl)thio)but-2-yn-1-olSTK273757AKOS003383027AP-853/433680774-{[5-(naphthalen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}but-2-yn-1-ol2-Butyn-1-ol, 4-[[5-(2-naphthalenyl)-1,3,4-oxadiazol-2-yl]thio]-
Database identifiers
- CAS
889946-54-7
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 84.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 406
Physicochemical properties
- Boiling point
- 540 · 540.0±56.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 12.9 · 12.90±0.10(Predicted)
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Compound notes
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