4-[3-Hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-phenyl]-2-methyl-butyronitrile

HCID 57777328
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Basic information

Standard SMILES
CC(C#N)CCc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1
InChIKey
QDHYAFCDUIZMJI-UHFFFAOYSA-N
Molecular formula
C13H15N3O4S
Average molar mass
309.34 g/mol

Names & identifiers

Preferred name
4-[3-Hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-phenyl]-2-methyl-butyronitrile
IUPAC
4-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-2-methylbutanenitrile

Names & synonyms

SCHEMBL3221734QDHYAFCDUIZMJI-UHFFFAOYSA-N4-[3-Hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)-phenyl]-2-methyl-butyronitrile

Database identifiers

PubChem CID
57777328

Properties

Computed structural properties

XLogP
0.9
Topological polar surface area
119 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
6
Rotatable bonds
4
Heavy atoms
21

Related reactions

1 records
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Compound notes

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