ethyl 2-[2-cyano-5-nitro-3-(trifluoromethylsulfanyl)phenyl]acetate

C12H9F3N2O4S — CID 134654029

IUPACethyl 2-[2-cyano-5-nitro-3-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc([N+](=O)[O-])cc(SC(F)(F)F)c1C#N
InChIInChI=1S/C12H9F3N2O4S/c1-2-21-11(18)4-7-3-8(17(19)20)5-10(9(7)6-16)22-12(13,14)15/h3,5H,2,4H2,1H3
InChIKeyYDUWCFGQTNHSIB-UHFFFAOYSA-N
MW334.28 g/mol
LogP3.18
Rot. Bonds5

About ethyl 2-[2-cyano-5-nitro-3-(trifluoromethylsulfanyl)phenyl]acetate

ethyl 2-[2-cyano-5-nitro-3-(trifluoromethylsulfanyl)phenyl]acetate (PubChem CID 134654029) has the molecular formula C12H9F3N2O4S and a molecular weight of 334.28 g/mol. Its IUPAC name is ethyl 2-[2-cyano-5-nitro-3-(trifluoromethylsulfanyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-5-nitro-3-(trifluoromethylsulfanyl)phenyl]acetate
PubChem CID134654029
Molecular FormulaC12H9F3N2O4S
Molecular Weight334.28 g/mol
Exact Mass334.02
IUPAC Nameethyl 2-[2-cyano-5-nitro-3-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc([N+](=O)[O-])cc(SC(F)(F)F)c1C#N
InChIInChI=1S/C12H9F3N2O4S/c1-2-21-11(18)4-7-3-8(17(19)20)5-10(9(7)6-16)22-12(13,14)15/h3,5H,2,4H2,1H3
InChIKeyYDUWCFGQTNHSIB-UHFFFAOYSA-N
XLogP3.18
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-cyano-3-methyl-5-nitrophenyl)acetate
CID 134632168
ethyl 2-[2-cyano-5-ethyl-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653670
ethyl 2-[3-(aminomethyl)-2-cyano-5-nitrophenyl]acetate
CID 134654943
ethyl 2-[2-cyano-5-formyl-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653900
ethyl 2-[2-cyano-3-(difluoromethoxy)-5-nitrophenyl]acetate
CID 134653770
ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653764
ethyl 2-[3-cyano-2-(difluoromethyl)-5-nitrophenyl]acetate
CID 134654006
ethyl 2-[3-cyano-2-nitro-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655305
ethyl 2-(3-cyano-2-ethyl-5-nitrophenyl)acetate
CID 134614711
ethyl 2-[2-cyano-6-nitro-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655620
ethyl 2-[3-chloro-2-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654874
ethyl 2-[2-cyano-4-iodo-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653506

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-5-nitro-3-(trifluoromethylsulfanyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-cyano-5-nitro-3-(trifluoromethylsulfanyl)phenyl]acetate (CID 134654029) is ethyl 2-[2-cyano-5-nitro-3-(trifluoromethylsulfanyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-cyano-5-nitro-3-(trifluoromethylsulfanyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-cyano-5-nitro-3-(trifluoromethylsulfanyl)phenyl]acetate is CCOC(=O)Cc1cc([N+](=O)[O-])cc(SC(F)(F)F)c1C#N.
What is the InChIKey of ethyl 2-[2-cyano-5-nitro-3-(trifluoromethylsulfanyl)phenyl]acetate?
The InChIKey is YDUWCFGQTNHSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O4S/c1-2-21-11(18)4-7-3-8(17(19)20)5-10(9(7)6-16)22-12(13,14)15/h3,5H,2,4H2,1H3.
What are the key properties of ethyl 2-[2-cyano-5-nitro-3-(trifluoromethylsulfanyl)phenyl]acetate?
ethyl 2-[2-cyano-5-nitro-3-(trifluoromethylsulfanyl)phenyl]acetate has a molecular weight of 334.28 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-cyano-5-nitro-3-(trifluoromethylsulfanyl)phenyl]acetate is sourced from PubChem (CID 134654029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).