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

C11H8F3NO2S2 — CID 134642169

IUPACethyl 3-cyano-2-sulfanyl-4-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1ccc(SC(F)(F)F)c(C#N)c1S
InChIInChI=1S/C11H8F3NO2S2/c1-2-17-10(16)6-3-4-8(19-11(12,13)14)7(5-15)9(6)18/h3-4,18H,2H2,1H3
InChIKeyCFNWUCZONSDDPU-UHFFFAOYSA-N
MW307.32 g/mol
LogP3.64
Rot. Bonds3

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

ethyl 3-cyano-2-sulfanyl-4-(trifluoromethylsulfanyl)benzoate (PubChem CID 134642169) has the molecular formula C11H8F3NO2S2 and a molecular weight of 307.32 g/mol. Its IUPAC name is ethyl 3-cyano-2-sulfanyl-4-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Nameethyl 3-cyano-2-sulfanyl-4-(trifluoromethylsulfanyl)benzoate
PubChem CID134642169
Molecular FormulaC11H8F3NO2S2
Molecular Weight307.32 g/mol
Exact Mass306.99
IUPAC Nameethyl 3-cyano-2-sulfanyl-4-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1ccc(SC(F)(F)F)c(C#N)c1S
InChIInChI=1S/C11H8F3NO2S2/c1-2-17-10(16)6-3-4-8(19-11(12,13)14)7(5-15)9(6)18/h3-4,18H,2H2,1H3
InChIKeyCFNWUCZONSDDPU-UHFFFAOYSA-N
XLogP3.64
TPSA50.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-sulfanyl-4-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of ethyl 3-cyano-2-sulfanyl-4-(trifluoromethylsulfanyl)benzoate (CID 134642169) is ethyl 3-cyano-2-sulfanyl-4-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for ethyl 3-cyano-2-sulfanyl-4-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for ethyl 3-cyano-2-sulfanyl-4-(trifluoromethylsulfanyl)benzoate is CCOC(=O)c1ccc(SC(F)(F)F)c(C#N)c1S.
What is the InChIKey of ethyl 3-cyano-2-sulfanyl-4-(trifluoromethylsulfanyl)benzoate?
The InChIKey is CFNWUCZONSDDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2S2/c1-2-17-10(16)6-3-4-8(19-11(12,13)14)7(5-15)9(6)18/h3-4,18H,2H2,1H3.
What are the key properties of ethyl 3-cyano-2-sulfanyl-4-(trifluoromethylsulfanyl)benzoate?
ethyl 3-cyano-2-sulfanyl-4-(trifluoromethylsulfanyl)benzoate has a molecular weight of 307.32 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-sulfanyl-4-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 134642169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).