ethyl 2-cyano-4-sulfanyl-3-(trifluoromethyl)benzoate

C11H8F3NO2S — CID 134643325

IUPACethyl 2-cyano-4-sulfanyl-3-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(S)c(C(F)(F)F)c1C#N
InChIInChI=1S/C11H8F3NO2S/c1-2-17-10(16)6-3-4-8(18)9(7(6)5-15)11(12,13)14/h3-4,18H,2H2,1H3
InChIKeyJPJCTSCNMMVUGZ-UHFFFAOYSA-N
MW275.25 g/mol
LogP3.04
Rot. Bonds2

About ethyl 2-cyano-4-sulfanyl-3-(trifluoromethyl)benzoate

ethyl 2-cyano-4-sulfanyl-3-(trifluoromethyl)benzoate (PubChem CID 134643325) has the molecular formula C11H8F3NO2S and a molecular weight of 275.25 g/mol. Its IUPAC name is ethyl 2-cyano-4-sulfanyl-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-cyano-4-sulfanyl-3-(trifluoromethyl)benzoate
PubChem CID134643325
Molecular FormulaC11H8F3NO2S
Molecular Weight275.25 g/mol
Exact Mass275.02
IUPAC Nameethyl 2-cyano-4-sulfanyl-3-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(S)c(C(F)(F)F)c1C#N
InChIInChI=1S/C11H8F3NO2S/c1-2-17-10(16)6-3-4-8(18)9(7(6)5-15)11(12,13)14/h3-4,18H,2H2,1H3
InChIKeyJPJCTSCNMMVUGZ-UHFFFAOYSA-N
XLogP3.04
TPSA50.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 53.04
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-cyano-3-fluoro-4-sulfanylbenzoate
CID 134641661
ethyl 3-chloro-2-cyano-4-(trifluoromethyl)benzoate
CID 134651109
ethyl 3-cyano-2-(difluoromethyl)-4-sulfanylbenzoate
CID 134643710
ethyl 3-cyano-2-sulfanyl-4-(trifluoromethylsulfanyl)benzoate
CID 134642169
ethyl 3-cyano-4-nitro-2-(trifluoromethyl)benzoate
CID 165351714
ethyl 2-[3-cyano-4-sulfanyl-2-(trifluoromethyl)phenyl]acetate
CID 134654648
ethyl 3-cyano-2-fluoro-4-hydroxybenzoate
CID 131612782
ethyl 2-cyano-3-fluoro-4-(trifluoromethoxy)benzoate
CID 134641655
ethyl 2-cyano-3-ethyl-4-(trifluoromethylsulfanyl)benzoate
CID 134642270
ethyl 4-chloro-3-cyano-2-(trifluoromethylsulfanyl)benzoate
CID 134651150
ethyl 3-cyano-2,4-dihydroxybenzoate
CID 131533377
ethyl 3-bromo-2-cyano-4-fluorobenzoate
CID 131412018

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-4-sulfanyl-3-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2-cyano-4-sulfanyl-3-(trifluoromethyl)benzoate (CID 134643325) is ethyl 2-cyano-4-sulfanyl-3-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-cyano-4-sulfanyl-3-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2-cyano-4-sulfanyl-3-(trifluoromethyl)benzoate is CCOC(=O)c1ccc(S)c(C(F)(F)F)c1C#N.
What is the InChIKey of ethyl 2-cyano-4-sulfanyl-3-(trifluoromethyl)benzoate?
The InChIKey is JPJCTSCNMMVUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2S/c1-2-17-10(16)6-3-4-8(18)9(7(6)5-15)11(12,13)14/h3-4,18H,2H2,1H3.
What are the key properties of ethyl 2-cyano-4-sulfanyl-3-(trifluoromethyl)benzoate?
ethyl 2-cyano-4-sulfanyl-3-(trifluoromethyl)benzoate has a molecular weight of 275.25 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-4-sulfanyl-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 134643325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).