ethyl 2-[5-cyano-2-iodo-4-(trifluoromethylsulfanyl)phenyl]acetate

C12H9F3INO2S — CID 134653515

IUPACethyl 2-[5-cyano-2-iodo-4-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(C#N)c(SC(F)(F)F)cc1I
InChIInChI=1S/C12H9F3INO2S/c1-2-19-11(18)4-7-3-8(6-17)10(5-9(7)16)20-12(13,14)15/h3,5H,2,4H2,1H3
InChIKeyBDCKVKHVZGYPGI-UHFFFAOYSA-N
MW415.17 g/mol
LogP3.88
Rot. Bonds4

About ethyl 2-[5-cyano-2-iodo-4-(trifluoromethylsulfanyl)phenyl]acetate

ethyl 2-[5-cyano-2-iodo-4-(trifluoromethylsulfanyl)phenyl]acetate (PubChem CID 134653515) has the molecular formula C12H9F3INO2S and a molecular weight of 415.17 g/mol. Its IUPAC name is ethyl 2-[5-cyano-2-iodo-4-(trifluoromethylsulfanyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-cyano-2-iodo-4-(trifluoromethylsulfanyl)phenyl]acetate
PubChem CID134653515
Molecular FormulaC12H9F3INO2S
Molecular Weight415.17 g/mol
Exact Mass414.94
IUPAC Nameethyl 2-[5-cyano-2-iodo-4-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(C#N)c(SC(F)(F)F)cc1I
InChIInChI=1S/C12H9F3INO2S/c1-2-19-11(18)4-7-3-8(6-17)10(5-9(7)16)20-12(13,14)15/h3,5H,2,4H2,1H3
InChIKeyBDCKVKHVZGYPGI-UHFFFAOYSA-N
XLogP3.88
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.17
LogP ≤ 53.88
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

ethyl 2-[2-cyano-4-iodo-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653506
ethyl 2-[5-cyano-2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655230
ethyl 2-[4-cyano-2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653757
ethyl 2-[4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653026
ethyl 2-[2-cyano-4-hydroxy-6-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655496
ethyl 2-[2-cyano-4-(difluoromethyl)-6-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655558
ethyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654917
ethyl 2-[3-cyano-2-methyl-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134633014
ethyl 2-[6-cyano-2-ethyl-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653995
ethyl 2-[5-cyano-4-iodo-2-(trifluoromethoxy)phenyl]acetate
CID 134654666
ethyl 2-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate
CID 134644635
ethyl 2-[2-bromo-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134652743

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-cyano-2-iodo-4-(trifluoromethylsulfanyl)phenyl]acetate?
The IUPAC name of ethyl 2-[5-cyano-2-iodo-4-(trifluoromethylsulfanyl)phenyl]acetate (CID 134653515) is ethyl 2-[5-cyano-2-iodo-4-(trifluoromethylsulfanyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[5-cyano-2-iodo-4-(trifluoromethylsulfanyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[5-cyano-2-iodo-4-(trifluoromethylsulfanyl)phenyl]acetate is CCOC(=O)Cc1cc(C#N)c(SC(F)(F)F)cc1I.
What is the InChIKey of ethyl 2-[5-cyano-2-iodo-4-(trifluoromethylsulfanyl)phenyl]acetate?
The InChIKey is BDCKVKHVZGYPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3INO2S/c1-2-19-11(18)4-7-3-8(6-17)10(5-9(7)16)20-12(13,14)15/h3,5H,2,4H2,1H3.
What are the key properties of ethyl 2-[5-cyano-2-iodo-4-(trifluoromethylsulfanyl)phenyl]acetate?
ethyl 2-[5-cyano-2-iodo-4-(trifluoromethylsulfanyl)phenyl]acetate has a molecular weight of 415.17 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-cyano-2-iodo-4-(trifluoromethylsulfanyl)phenyl]acetate is sourced from PubChem (CID 134653515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).