Basic information
- CAS
102585-63-7- Standard SMILES
COc1cc(C(C[N+](=O)[O-])SC(C)=O)ccc1OCc1ccccc1- InChIKey
CHFGMZYYHGFBSB-UHFFFAOYSA-N- Molecular formula
- C18H19NO5S
- Average molar mass
- 361.4 g/mol
- Monoisotopic mass
- 361.09839388
Names & identifiers
- Preferred name
- Acetic acid, thio-, S-(4-(benzyloxy)-3-methoxy-alpha-nitromethylbenzyl) ester
- IUPAC
- S-[1-(3-methoxy-4-phenylmethoxyphenyl)-2-nitroethyl] ethanethioate
Names & synonyms
Thioacetic acid, S-(alpha-nitromethyl-4-benzyloxy-3-methoxybenzyl) ester102585-63-7Ethanethioic acid, S-(4-(benzyloxy)-3-methoxy-alpha-nitromethylbenzyl) esterACETIC ACID, THIO-, S-(4-(BENZYLOXY)-3-METHOXY-alpha-NITROMETHYLBENZYL) ESTERRefChem:316696NSC664263CHEMBL2004970DTXSID00907868s-{1-[4-(benzyloxy)-3-methoxyphenyl]-2-nitroethyl} ethanethioateNSC-664263NCI60_022139S-[1-(4-benzyloxy-3-methoxy-phenyl)-2-nitro-ethyl] ethanethioate
Show more names
S-(1-(4-(Benzyloxy)-3-methoxyphenyl)-2-(hydroxy(oxido)amino)ethyl) ethanethioate
Database identifiers
- CAS
102585-63-7- PubChem CID
- 59622
- DTXSID
DTXSID00907868- ChEMBL
CHEMBL2004970- Nikkaji
- J86.288F
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 436
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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