ethyl 2-[3-cyano-4-sulfanyl-2-(trifluoromethyl)phenyl]acetate

C12H10F3NO2S — CID 134654648

IUPACethyl 2-[3-cyano-4-sulfanyl-2-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(S)c(C#N)c1C(F)(F)F
InChIInChI=1S/C12H10F3NO2S/c1-2-18-10(17)5-7-3-4-9(19)8(6-16)11(7)12(13,14)15/h3-4,19H,2,5H2,1H3
InChIKeyMBJLVPRERBDHDI-UHFFFAOYSA-N
MW289.28 g/mol
LogP2.97
Rot. Bonds3

About ethyl 2-[3-cyano-4-sulfanyl-2-(trifluoromethyl)phenyl]acetate

ethyl 2-[3-cyano-4-sulfanyl-2-(trifluoromethyl)phenyl]acetate (PubChem CID 134654648) has the molecular formula C12H10F3NO2S and a molecular weight of 289.28 g/mol. Its IUPAC name is ethyl 2-[3-cyano-4-sulfanyl-2-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-cyano-4-sulfanyl-2-(trifluoromethyl)phenyl]acetate
PubChem CID134654648
Molecular FormulaC12H10F3NO2S
Molecular Weight289.28 g/mol
Exact Mass289.04
IUPAC Nameethyl 2-[3-cyano-4-sulfanyl-2-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(S)c(C#N)c1C(F)(F)F
InChIInChI=1S/C12H10F3NO2S/c1-2-18-10(17)5-7-3-4-9(19)8(6-16)11(7)12(13,14)15/h3-4,19H,2,5H2,1H3
InChIKeyMBJLVPRERBDHDI-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-[2-cyano-4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetate
CID 134655342
ethyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134633311
ethyl 2-[2-(chloromethyl)-3-cyano-4-sulfanylphenyl]acetate
CID 134640322
ethyl 2-[3-cyano-2-sulfanyl-4-(trifluoromethoxy)phenyl]acetate
CID 134655480
ethyl 2-cyano-4-sulfanyl-3-(trifluoromethyl)benzoate
CID 134643325
ethyl 2-[2-cyano-3-hydroxy-4-(trifluoromethyl)phenyl]acetate
CID 134654225
ethyl 2-[3-(aminomethyl)-2-cyano-6-sulfanylphenyl]acetate
CID 134652268
ethyl 2-(3-cyano-2-fluoro-4-hydroxyphenyl)acetate
CID 134654362
ethyl 2-[4-(aminomethyl)-2-cyano-3-sulfanylphenyl]acetate
CID 134652272
ethyl 2-[2-cyano-5-sulfanyl-3-(trifluoromethyl)phenyl]acetate
CID 134654174
ethyl 2-[3-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134652362
ethyl 2-cyano-6-ethyl-3-sulfanylbenzoate
CID 134614909

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-cyano-4-sulfanyl-2-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[3-cyano-4-sulfanyl-2-(trifluoromethyl)phenyl]acetate (CID 134654648) is ethyl 2-[3-cyano-4-sulfanyl-2-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-cyano-4-sulfanyl-2-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-cyano-4-sulfanyl-2-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1ccc(S)c(C#N)c1C(F)(F)F.
What is the InChIKey of ethyl 2-[3-cyano-4-sulfanyl-2-(trifluoromethyl)phenyl]acetate?
The InChIKey is MBJLVPRERBDHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2S/c1-2-18-10(17)5-7-3-4-9(19)8(6-16)11(7)12(13,14)15/h3-4,19H,2,5H2,1H3.
What are the key properties of ethyl 2-[3-cyano-4-sulfanyl-2-(trifluoromethyl)phenyl]acetate?
ethyl 2-[3-cyano-4-sulfanyl-2-(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-[3-cyano-4-sulfanyl-2-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 134654648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).