1-Methylmercapto-2,4-dinitrobenzene
Basic information
- CAS
2363-23-7- Standard SMILES
CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]- InChIKey
CQLUVMHXDVLHSK-UHFFFAOYSA-N- Molecular formula
- C7H6N2O4S
- Average molar mass
- 214.2 g/mol
- Monoisotopic mass
- 214.00482785
Names & identifiers
- Preferred name
- 1-Methylmercapto-2,4-dinitrobenzene
- IUPAC
- 1-methylsulfanyl-2,4-dinitrobenzene
Names & synonyms
1-Methylmercapto-2,4-dinitrobenzene2,4-Dinitrophenyl methyl sulfideMethyl 2,4-dinitrophenyl sulfide2363-23-7Benzene, 1-(methylthio)-2,4-dinitro-Benzene, 2,4-dinitro-1-(methylthio)-Sulfide, 2,4-dinitrophenyl methylRBN9L8V33SNSC-258192,4-DinitrothioanisoleCCRIS 18042,4-Dinitro-1-(methylthio)benzene
Show more names
NSC 258191-(methylsulfanyl)-2,4-dinitrobenzeneBRN 2054390UNII-RBN9L8V33SBenzene, 2,4-dinitro-1-(methylthio)- (9CI)SCHEMBL8973665SCHEMBL11449001DTXSID30178302
Database identifiers
- CAS
2363-23-7- PubChem CID
- 95251
- DTXSID
DTXSID30178302- UNII
- RBN9L8V33S
- Nikkaji
- J1.207.142F
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 237
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
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Compound notes
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