ethyl 2-ethylsulfanyl-4-(trifluoromethyl)benzoate

C12H13F3O2S — CID 91876377

IUPACethyl 2-ethylsulfanyl-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)F)cc1SCC
InChIInChI=1S/C12H13F3O2S/c1-3-17-11(16)9-6-5-8(12(13,14)15)7-10(9)18-4-2/h5-7H,3-4H2,1-2H3
InChIKeyBQRRXKLYUUMPNC-UHFFFAOYSA-N
MW278.30 g/mol
LogP3.99
Rot. Bonds4

About ethyl 2-ethylsulfanyl-4-(trifluoromethyl)benzoate

ethyl 2-ethylsulfanyl-4-(trifluoromethyl)benzoate (PubChem CID 91876377) has the molecular formula C12H13F3O2S and a molecular weight of 278.30 g/mol. Its IUPAC name is ethyl 2-ethylsulfanyl-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-ethylsulfanyl-4-(trifluoromethyl)benzoate
PubChem CID91876377
Molecular FormulaC12H13F3O2S
Molecular Weight278.30 g/mol
Exact Mass278.06
IUPAC Nameethyl 2-ethylsulfanyl-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)F)cc1SCC
InChIInChI=1S/C12H13F3O2S/c1-3-17-11(16)9-6-5-8(12(13,14)15)7-10(9)18-4-2/h5-7H,3-4H2,1-2H3
InChIKeyBQRRXKLYUUMPNC-UHFFFAOYSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-ethylsulfanyl-4-fluorobenzoate
CID 91875883
ethyl 2-(dibromomethyl)-4-(trifluoromethyl)benzoate
CID 69434080
ethyl 2-(1-chloro-2-oxopropyl)-4-(trifluoromethyl)benzoate
CID 134644953
2-ethylsulfanyl-N-methyl-4-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 118035681
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
ethyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134643261
ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate
CID 134624138
ethyl 2-(3-bromopropyl)-4-(trifluoromethyl)benzoate
CID 134644303
2-ethylsulfanyl-N-(5-methyl-2-pyridinyl)-4-(trifluoromethyl)benzamide
CID 118535345
ethyl 2-(3-ethoxy-3-oxopropyl)-5-(trifluoromethyl)benzoate
CID 134644955
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134628237

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethylsulfanyl-4-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2-ethylsulfanyl-4-(trifluoromethyl)benzoate (CID 91876377) is ethyl 2-ethylsulfanyl-4-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-ethylsulfanyl-4-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2-ethylsulfanyl-4-(trifluoromethyl)benzoate is CCOC(=O)c1ccc(C(F)(F)F)cc1SCC.
What is the InChIKey of ethyl 2-ethylsulfanyl-4-(trifluoromethyl)benzoate?
The InChIKey is BQRRXKLYUUMPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2S/c1-3-17-11(16)9-6-5-8(12(13,14)15)7-10(9)18-4-2/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 2-ethylsulfanyl-4-(trifluoromethyl)benzoate?
ethyl 2-ethylsulfanyl-4-(trifluoromethyl)benzoate has a molecular weight of 278.30 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylsulfanyl-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 91876377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).