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
- Formal charge
- 0
- Complexity
- 382
Related reactions
7 records
Compound notes
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