ethyl 5-cyano-2-sulfanyl-4-(trifluoromethoxy)benzoate

C11H8F3NO3S — CID 134643367

IUPACethyl 5-cyano-2-sulfanyl-4-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(C#N)c(OC(F)(F)F)cc1S
InChIInChI=1S/C11H8F3NO3S/c1-2-17-10(16)7-3-6(5-15)8(4-9(7)19)18-11(12,13)14/h3-4,19H,2H2,1H3
InChIKeyKLFOCQRNGFUKOQ-UHFFFAOYSA-N
MW291.25 g/mol
LogP2.92
Rot. Bonds3

About ethyl 5-cyano-2-sulfanyl-4-(trifluoromethoxy)benzoate

ethyl 5-cyano-2-sulfanyl-4-(trifluoromethoxy)benzoate (PubChem CID 134643367) has the molecular formula C11H8F3NO3S and a molecular weight of 291.25 g/mol. Its IUPAC name is ethyl 5-cyano-2-sulfanyl-4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 5-cyano-2-sulfanyl-4-(trifluoromethoxy)benzoate
PubChem CID134643367
Molecular FormulaC11H8F3NO3S
Molecular Weight291.25 g/mol
Exact Mass291.02
IUPAC Nameethyl 5-cyano-2-sulfanyl-4-(trifluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(C#N)c(OC(F)(F)F)cc1S
InChIInChI=1S/C11H8F3NO3S/c1-2-17-10(16)7-3-6(5-15)8(4-9(7)19)18-11(12,13)14/h3-4,19H,2H2,1H3
InChIKeyKLFOCQRNGFUKOQ-UHFFFAOYSA-N
XLogP2.92
TPSA59.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-cyano-2-sulfanyl-4-(trifluoromethoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-cyano-4-methoxy-2-sulfanylbenzoate
CID 134644789
ethyl 2-(chloromethyl)-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651248
ethyl 2-cyano-4-hydroxy-5-(trifluoromethoxy)benzoate
CID 134644581
ethyl 4-(bromomethyl)-5-cyano-2-(trifluoromethoxy)benzoate
CID 134650767
ethyl 4-chloro-2-cyano-5-(trifluoromethoxy)benzoate
CID 134651088
ethyl 5-chloro-2-cyano-4-(trifluoromethoxy)benzoate
CID 134651094
ethyl 4-cyano-5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 134643660
ethyl 3-cyano-2-methyl-5-(trifluoromethoxy)benzoate
CID 134633011
ethyl 2-cyano-4-(trifluoromethoxy)benzoate
CID 134644777
ethyl 5-cyano-2-fluoro-4-sulfanylbenzoate
CID 134645254
ethyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134643261
ethyl 4-cyano-5-methoxy-2-(trifluoromethyl)benzoate
CID 134640970

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-sulfanyl-4-(trifluoromethoxy)benzoate?
The IUPAC name of ethyl 5-cyano-2-sulfanyl-4-(trifluoromethoxy)benzoate (CID 134643367) is ethyl 5-cyano-2-sulfanyl-4-(trifluoromethoxy)benzoate.
What is the SMILES notation for ethyl 5-cyano-2-sulfanyl-4-(trifluoromethoxy)benzoate?
The canonical SMILES for ethyl 5-cyano-2-sulfanyl-4-(trifluoromethoxy)benzoate is CCOC(=O)c1cc(C#N)c(OC(F)(F)F)cc1S.
What is the InChIKey of ethyl 5-cyano-2-sulfanyl-4-(trifluoromethoxy)benzoate?
The InChIKey is KLFOCQRNGFUKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3S/c1-2-17-10(16)7-3-6(5-15)8(4-9(7)19)18-11(12,13)14/h3-4,19H,2H2,1H3.
What are the key properties of ethyl 5-cyano-2-sulfanyl-4-(trifluoromethoxy)benzoate?
ethyl 5-cyano-2-sulfanyl-4-(trifluoromethoxy)benzoate has a molecular weight of 291.25 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-sulfanyl-4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134643367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).