Acetic acid, [(2-nitro-1-phenylethyl)thio]-, methyl ester
Basic information
- CAS
91134-32-6- Standard SMILES
COC(=O)CSC(C[N+](=O)[O-])c1ccccc1- InChIKey
JTPZSQGUPSQDOC-UHFFFAOYSA-N- Molecular formula
- C11H13NO4S
- Average molar mass
- 255.29 g/mol
- Monoisotopic mass
- 255.05652907
Names & identifiers
- Preferred name
- Acetic acid, [(2-nitro-1-phenylethyl)thio]-, methyl ester
- IUPAC
- methyl 2-(2-nitro-1-phenylethyl)sulfanylacetate
Names & synonyms
91134-32-6Acetic acid, [(2-nitro-1-phenylethyl)thio]-, methyl esterDTXSID40431874Methyl [(2-nitro-1-phenylethyl)sulfanyl]acetate
Database identifiers
- CAS
91134-32-6- PubChem CID
- 9856414
- DTXSID
DTXSID40431874- Nikkaji
- J3.200.647G
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 97.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 261
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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