ethyl 2-[3-chloro-2-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate

C12H9ClF3NO2S — CID 134654874

IUPACethyl 2-[3-chloro-2-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(SC(F)(F)F)c(Cl)c1C#N
InChIInChI=1S/C12H9ClF3NO2S/c1-2-19-10(18)5-7-3-4-9(20-12(14,15)16)11(13)8(7)6-17/h3-4H,2,5H2,1H3
InChIKeyPVPBVIKBRFIEAL-UHFFFAOYSA-N
MW323.72 g/mol
LogP3.93
Rot. Bonds4

About ethyl 2-[3-chloro-2-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate

ethyl 2-[3-chloro-2-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate (PubChem CID 134654874) has the molecular formula C12H9ClF3NO2S and a molecular weight of 323.72 g/mol. Its IUPAC name is ethyl 2-[3-chloro-2-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-2-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate
PubChem CID134654874
Molecular FormulaC12H9ClF3NO2S
Molecular Weight323.72 g/mol
Exact Mass323.00
IUPAC Nameethyl 2-[3-chloro-2-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(SC(F)(F)F)c(Cl)c1C#N
InChIInChI=1S/C12H9ClF3NO2S/c1-2-19-10(18)5-7-3-4-9(20-12(14,15)16)11(13)8(7)6-17/h3-4H,2,5H2,1H3
InChIKeyPVPBVIKBRFIEAL-UHFFFAOYSA-N
XLogP3.93
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.72
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-cyano-3-ethyl-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653668
ethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate
CID 134653100
ethyl 2-(2-chloro-3-cyano-4-ethylphenyl)acetate
CID 134615165
ethyl 2-cyano-3-ethyl-6-(trifluoromethylsulfanyl)benzoate
CID 134645261
ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653764
ethyl 2-[2-cyano-5-ethyl-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653670
ethyl 2-[2-cyano-5-formyl-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653900
ethyl 2-[6-cyano-2-ethyl-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653995
methyl 3-chloro-2-cyano-4-(trifluoromethylsulfanyl)benzoate
CID 134646267
ethyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134633311
ethyl 2-[4-chloro-2-cyano-3-(trifluoromethoxy)phenyl]acetate
CID 134653354
ethyl 2-[3-cyano-2-(difluoromethoxy)-6-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655256

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-2-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate?
The IUPAC name of ethyl 2-[3-chloro-2-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate (CID 134654874) is ethyl 2-[3-chloro-2-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-chloro-2-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-chloro-2-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate is CCOC(=O)Cc1ccc(SC(F)(F)F)c(Cl)c1C#N.
What is the InChIKey of ethyl 2-[3-chloro-2-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate?
The InChIKey is PVPBVIKBRFIEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NO2S/c1-2-19-10(18)5-7-3-4-9(20-12(14,15)16)11(13)8(7)6-17/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-[3-chloro-2-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate?
ethyl 2-[3-chloro-2-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate has a molecular weight of 323.72 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-2-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate is sourced from PubChem (CID 134654874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).