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Basic information
- Standard SMILES
CC(C)(CC#N)Cc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1- InChIKey
KWIGFUOXHGLBFM-UHFFFAOYSA-N- Molecular formula
- C14H17N3O4S
- Average molar mass
- 323.37 g/mol
- Monoisotopic mass
- 323.09397721
Names & identifiers
- Preferred name
- 4-[3-Hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-phenyl]-3,3-dimethylbutyronitrile
- IUPAC
- 4-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3,3-dimethylbutanenitrile
Names & synonyms
SCHEMBL3217785KWIGFUOXHGLBFM-UHFFFAOYSA-N4-[3-Hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-phenyl]-3,3-dimethylbutyronitrile
Database identifiers
- PubChem CID
- 57777433
Properties
Computed structural propertiesFilling in
- XLogP
- 1.2
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 587
Related reactions
2 records
Compound notes
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