Basic information
- CAS
5389-12-8- Standard SMILES
CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)SC- InChIKey
AYECJGKYACALJY-UHFFFAOYSA-N- Molecular formula
- C12H14N2O6S
- Average molar mass
- 314.32 g/mol
- Monoisotopic mass
- 314.05725734
Names & identifiers
- Preferred name
- Ent 27366
- IUPAC
- (2-butan-2-yl-4,6-dinitrophenyl) methylsulfanylformate
Names & synonyms
Stauffer R-112595389-12-8R-11259ENT 27,366NSC 190962BRN 2174448S-Methyl O-(2-(1-methylpropyl)-4,6-dinitrophenyl) carbonothioateENT 27366CARBONIC ACID, THIO-, O-(2-sec-BUTYL-4,6-DINITROPHENYL) S-METHYL ESTERCarbonothioic acid, S-methyl O-(2-(1-methylpropyl)-4,6-dinitrophenyl) esterO-(2-sek.Butyl-4,6-dinitrofenyl)-S-methylester kyseliny thiouhlicite [Czech]O-(2-sek.Butyl-4,6-dinitrofenyl)-S-methylester kyseliny thiouhlicite
Show more names
RefChem:339618DTXSID90968665O-[2-(Butan-2-yl)-4,6-dinitrophenyl] S-methyl carbonothioate
Database identifiers
- CAS
5389-12-8- PubChem CID
- 21487
- DTXSID
DTXSID90968665- Nikkaji
- J33.966K
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 143 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 408
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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