Benzonitrile, 2-(4-(methylthio)phenoxy)-5-nitro-

HCID 514855

Basic information

CAS
78940-67-7
Standard SMILES
CSc1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cc1
InChIKey
ZTHFIRNKHYQYSO-UHFFFAOYSA-N
Molecular formula
C14H10N2O3S
Average molar mass
286.31 g/mol
Monoisotopic mass
286.04121336

Names & identifiers

Preferred name
Benzonitrile, 2-(4-(methylthio)phenoxy)-5-nitro-
IUPAC
2-(4-methylsulfanylphenoxy)-5-nitrobenzonitrile

Names & synonyms

Benzonitrile, 2-(4-(methylthio)phenoxy)-5-nitro-78940-67-7Benzonitrile, 2-[4-(methylthio)phenoxy]-5-nitro-CHEMBL342263SCHEMBL6153036DTXSID20229392ZTHFIRNKHYQYSO-UHFFFAOYSA-NAKOS0172617902-(4-(Methylthio)phenoxy)-5-nitrobenzonitrile2-(4-methylsulfanylphenoxy)-5-nitro-benzonitrile2-[4-(Methylsulfanyl)phenoxy]-5-nitrobenzonitrile

Database identifiers

CAS
78940-67-7
PubChem CID
514855
DTXSID
DTXSID20229392
ChEMBL
CHEMBL342263

Properties

Computed structural properties

XLogP
3.5
Topological polar surface area
104 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
5
Rotatable bonds
3
Heavy atoms
20

Related reactions

7 records

Compound notes

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