ethyl 6-cyano-2-iodo-3-(trifluoromethylsulfanyl)benzoate

C11H7F3INO2S — CID 134642183

IUPACethyl 6-cyano-2-iodo-3-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1c(C#N)ccc(SC(F)(F)F)c1I
InChIInChI=1S/C11H7F3INO2S/c1-2-18-10(17)8-6(5-16)3-4-7(9(8)15)19-11(12,13)14/h3-4H,2H2,1H3
InChIKeyTYYVUQFDUYSPJN-UHFFFAOYSA-N
MW401.15 g/mol
LogP3.95
Rot. Bonds3

About ethyl 6-cyano-2-iodo-3-(trifluoromethylsulfanyl)benzoate

ethyl 6-cyano-2-iodo-3-(trifluoromethylsulfanyl)benzoate (PubChem CID 134642183) has the molecular formula C11H7F3INO2S and a molecular weight of 401.15 g/mol. Its IUPAC name is ethyl 6-cyano-2-iodo-3-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Nameethyl 6-cyano-2-iodo-3-(trifluoromethylsulfanyl)benzoate
PubChem CID134642183
Molecular FormulaC11H7F3INO2S
Molecular Weight401.15 g/mol
Exact Mass400.92
IUPAC Nameethyl 6-cyano-2-iodo-3-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1c(C#N)ccc(SC(F)(F)F)c1I
InChIInChI=1S/C11H7F3INO2S/c1-2-18-10(17)8-6(5-16)3-4-7(9(8)15)19-11(12,13)14/h3-4H,2H2,1H3
InChIKeyTYYVUQFDUYSPJN-UHFFFAOYSA-N
XLogP3.95
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.15
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-cyano-2-iodo-3-(trifluoromethylsulfanyl)benzoate
CID 134647845
ethyl 6-cyano-3-fluoro-2-iodobenzoate
CID 131531974
ethyl 6-cyano-2,3-diiodobenzoate
CID 134644151
ethyl 2-cyano-3-ethyl-6-(trifluoromethylsulfanyl)benzoate
CID 134645261
ethyl 2-[6-cyano-2-ethyl-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653995
ethyl 2-cyano-3-methoxy-6-(trifluoromethylsulfanyl)benzoate
CID 134641455
ethyl 3-cyano-6-(difluoromethoxy)-2-(trifluoromethylsulfanyl)benzoate
CID 134644176
ethyl 2-cyano-3-ethyl-4-(trifluoromethylsulfanyl)benzoate
CID 134642270
ethyl 2-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate
CID 134644635
ethyl 4-bromo-2-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134650568
ethyl 5-cyano-4-(difluoromethyl)-2-(trifluoromethylsulfanyl)benzoate
CID 134643664
ethyl 2-[5-cyano-2-iodo-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653515

Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyano-2-iodo-3-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of ethyl 6-cyano-2-iodo-3-(trifluoromethylsulfanyl)benzoate (CID 134642183) is ethyl 6-cyano-2-iodo-3-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for ethyl 6-cyano-2-iodo-3-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for ethyl 6-cyano-2-iodo-3-(trifluoromethylsulfanyl)benzoate is CCOC(=O)c1c(C#N)ccc(SC(F)(F)F)c1I.
What is the InChIKey of ethyl 6-cyano-2-iodo-3-(trifluoromethylsulfanyl)benzoate?
The InChIKey is TYYVUQFDUYSPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3INO2S/c1-2-18-10(17)8-6(5-16)3-4-7(9(8)15)19-11(12,13)14/h3-4H,2H2,1H3.
What are the key properties of ethyl 6-cyano-2-iodo-3-(trifluoromethylsulfanyl)benzoate?
ethyl 6-cyano-2-iodo-3-(trifluoromethylsulfanyl)benzoate has a molecular weight of 401.15 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyano-2-iodo-3-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 134642183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).