ethyl 2-cyano-6-sulfanyl-4-(trifluoromethylsulfanyl)benzoate

C11H8F3NO2S2 — CID 134643335

IUPACethyl 2-cyano-6-sulfanyl-4-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1c(S)cc(SC(F)(F)F)cc1C#N
InChIInChI=1S/C11H8F3NO2S2/c1-2-17-10(16)9-6(5-15)3-7(4-8(9)18)19-11(12,13)14/h3-4,18H,2H2,1H3
InChIKeyHQZKAYGHTAORKZ-UHFFFAOYSA-N
MW307.32 g/mol
LogP3.64
Rot. Bonds3

About ethyl 2-cyano-6-sulfanyl-4-(trifluoromethylsulfanyl)benzoate

ethyl 2-cyano-6-sulfanyl-4-(trifluoromethylsulfanyl)benzoate (PubChem CID 134643335) has the molecular formula C11H8F3NO2S2 and a molecular weight of 307.32 g/mol. Its IUPAC name is ethyl 2-cyano-6-sulfanyl-4-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Nameethyl 2-cyano-6-sulfanyl-4-(trifluoromethylsulfanyl)benzoate
PubChem CID134643335
Molecular FormulaC11H8F3NO2S2
Molecular Weight307.32 g/mol
Exact Mass306.99
IUPAC Nameethyl 2-cyano-6-sulfanyl-4-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1c(S)cc(SC(F)(F)F)cc1C#N
InChIInChI=1S/C11H8F3NO2S2/c1-2-17-10(16)9-6(5-15)3-7(4-8(9)18)19-11(12,13)14/h3-4,18H,2H2,1H3
InChIKeyHQZKAYGHTAORKZ-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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Related Compounds

ethyl 2-[3-cyano-2-methyl-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134633014
ethyl 2-[2-bromo-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134652743
ethyl 2-[2-cyano-6-methyl-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134614880
ethyl 2-cyano-6-hydroxy-4-(trifluoromethyl)benzoate
CID 134643116
ethyl 2-cyano-3-hydroxy-5-(trifluoromethylsulfanyl)benzoate
CID 134645214
ethyl 6-cyano-2-iodo-3-(trifluoromethylsulfanyl)benzoate
CID 134642183
ethyl 2-[3-cyano-2-nitro-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655305
ethyl 2-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate
CID 134644635
ethyl 2-[2-cyano-6-nitro-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655620
ethyl 2-bromo-6-cyano-4-sulfanylbenzoate
CID 134650320
ethyl 4-bromo-2-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134650568
ethyl 5-cyano-4-(difluoromethyl)-2-(trifluoromethylsulfanyl)benzoate
CID 134643664

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-6-sulfanyl-4-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of ethyl 2-cyano-6-sulfanyl-4-(trifluoromethylsulfanyl)benzoate (CID 134643335) is ethyl 2-cyano-6-sulfanyl-4-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for ethyl 2-cyano-6-sulfanyl-4-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for ethyl 2-cyano-6-sulfanyl-4-(trifluoromethylsulfanyl)benzoate is CCOC(=O)c1c(S)cc(SC(F)(F)F)cc1C#N.
What is the InChIKey of ethyl 2-cyano-6-sulfanyl-4-(trifluoromethylsulfanyl)benzoate?
The InChIKey is HQZKAYGHTAORKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2S2/c1-2-17-10(16)9-6(5-15)3-7(4-8(9)18)19-11(12,13)14/h3-4,18H,2H2,1H3.
What are the key properties of ethyl 2-cyano-6-sulfanyl-4-(trifluoromethylsulfanyl)benzoate?
ethyl 2-cyano-6-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 2-cyano-6-sulfanyl-4-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 134643335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).