Basic information
- CAS
2218-96-4- Standard SMILES
O=[N+]([O-])c1ccc(S)c([N+](=O)[O-])c1- InChIKey
MHKRINONGZJSSL-UHFFFAOYSA-N- Molecular formula
- C6H4N2O4S
- Average molar mass
- 200.17 g/mol
- Monoisotopic mass
- 199.98917779
Names & identifiers
- Preferred name
- Benzenethiol, 2,4-dinitro-
- IUPAC
- 2,4-dinitrobenzenethiol
Names & synonyms
2,4-DinitrobenzenethiolBenzenethiol, 2,4-dinitro-BRN 2053148DTXSID801767174-06-00-01733 (Beilstein Handbook Reference)RefChem:325654DTXCID30992082218-96-42,4-Dinitrobenzene-1-thiolBenzenethiol,2,4-dinitro-2,4-dinitrophenylmercaptan2,4-DINITROTHIOPHENOL
Show more names
SCHEMBL28617SCHEMBL28618MHKRINONGZJSSL-UHFFFAOYSA-NCAA21896EN300-94691G59809
Database identifiers
- CAS
2218-96-4- PubChem CID
- 75201
- DTXSID
DTXSID80176717- EC Number
- 188-824-8
- Nikkaji
- J41.341K
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 92.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 224
Related reactions
7 records
Compound notes
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