ethyl 2-[2-cyano-5-sulfanyl-3-(trifluoromethyl)phenyl]acetate

C12H10F3NO2S — CID 134654174

IUPACethyl 2-[2-cyano-5-sulfanyl-3-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(S)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C12H10F3NO2S/c1-2-18-11(17)4-7-3-8(19)5-10(9(7)6-16)12(13,14)15/h3,5,19H,2,4H2,1H3
InChIKeyGKBYHSPZMWWBQD-UHFFFAOYSA-N
MW289.28 g/mol
LogP2.97
Rot. Bonds3

About ethyl 2-[2-cyano-5-sulfanyl-3-(trifluoromethyl)phenyl]acetate

ethyl 2-[2-cyano-5-sulfanyl-3-(trifluoromethyl)phenyl]acetate (PubChem CID 134654174) has the molecular formula C12H10F3NO2S and a molecular weight of 289.28 g/mol. Its IUPAC name is ethyl 2-[2-cyano-5-sulfanyl-3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-5-sulfanyl-3-(trifluoromethyl)phenyl]acetate
PubChem CID134654174
Molecular FormulaC12H10F3NO2S
Molecular Weight289.28 g/mol
Exact Mass289.04
IUPAC Nameethyl 2-[2-cyano-5-sulfanyl-3-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(S)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C12H10F3NO2S/c1-2-18-11(17)4-7-3-8(19)5-10(9(7)6-16)12(13,14)15/h3,5,19H,2,4H2,1H3
InChIKeyGKBYHSPZMWWBQD-UHFFFAOYSA-N
XLogP2.97
TPSA50.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-cyano-4-sulfanyl-2-(trifluoromethyl)phenyl]acetate
CID 134654648
ethyl 2-[2-cyano-3-hydroxy-4-(trifluoromethyl)phenyl]acetate
CID 134654225
ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate
CID 134632215
ethyl 2-[3-cyano-4-(hydroxymethyl)-5-(trifluoromethyl)phenyl]acetate
CID 134654694
ethyl 2-[3-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134652362
ethyl 2-[2-cyano-6-sulfanyl-4-(trifluoromethyl)phenyl]acetate
CID 134654176
ethyl 2-[2-cyano-3-(difluoromethyl)-5-(trifluoromethyl)phenyl]acetate
CID 134654799
ethyl 2-[4-bromo-5-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134652732
ethyl 2-[3-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134654120
ethyl 2-[6-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetate
CID 134614197
ethyl 2-[5-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134654912
ethyl 2-(4-cyano-3-hydroxy-5-sulfanylphenyl)acetate
CID 134653583

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-5-sulfanyl-3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-cyano-5-sulfanyl-3-(trifluoromethyl)phenyl]acetate (CID 134654174) is ethyl 2-[2-cyano-5-sulfanyl-3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-cyano-5-sulfanyl-3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-cyano-5-sulfanyl-3-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1cc(S)cc(C(F)(F)F)c1C#N.
What is the InChIKey of ethyl 2-[2-cyano-5-sulfanyl-3-(trifluoromethyl)phenyl]acetate?
The InChIKey is GKBYHSPZMWWBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2S/c1-2-18-11(17)4-7-3-8(19)5-10(9(7)6-16)12(13,14)15/h3,5,19H,2,4H2,1H3.
What are the key properties of ethyl 2-[2-cyano-5-sulfanyl-3-(trifluoromethyl)phenyl]acetate?
ethyl 2-[2-cyano-5-sulfanyl-3-(trifluoromethyl)phenyl]acetate has a molecular weight of 289.28 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-cyano-5-sulfanyl-3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 134654174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).