(2E)-3-Benzyl-2-(nitromethylidene)-1,3-thiazolidine
Basic information
- CAS
94776-91-7- Standard SMILES
O=[N+]([O-])/C=C1/SCCN1Cc1ccccc1- InChIKey
TULKOBWQIRTXSH-PKNBQFBNSA-N- Molecular formula
- C11H12N2O2S
- Average molar mass
- 236.29 g/mol
- Monoisotopic mass
- 236.0619488
Overview
Aromatic heterocycle containing a nitromethylene substituent. Fast acting neurotoxicant, effective both by contact or oral ingestion; they are relatively safe to vertebrates and degrade rapidly in the environment. (T10)
Names & identifiers
- Preferred name
- (2E)-3-Benzyl-2-(nitromethylidene)-1,3-thiazolidine
- IUPAC
- (2E)-3-benzyl-2-(nitromethylidene)-1,3-thiazolidine
Names & synonyms
3-Benzyl-2-nitromethylenethiazolidine2-(Nitromethylene)-3-(phenylmethyl)thiazolidine94776-91-7DTXSID70897080(2E)-3-benzyl-2-(nitromethylidene)-1,3-thiazolidineRefChem:1049784DTXCID5013265113-benzyl-2-(nitromethylidene)-1,3-thiazolidineRGH-5981Thiazolidine, 2-(nitromethylene)-3-(phenylmethyl)-SCHEMBL9331882NS00075510
Database identifiers
- CAS
94776-91-7- PubChem CID
- 6366557
- DTXSID
DTXSID70897080
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 74.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 282
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Toxicology
Health EffectsNitromethylenes are neurotoxic. (T10)
Toxicity SummaryActs as a neurotransmitter mimic , having both excitatory and depressant effects, eventually blocking postsynaptic nicotinic receptors. (T10)
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Chemistry & industry
Uses & manufacturing
UsesNitromethylenes are used as pesticides. (T10)
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Related reactions
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Compound notes
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