ethyl 2-(4-ethylsulfanyl-2,6-difluorophenyl)acetate

C12H14F2O2S — CID 71283945

IUPACethyl 2-(4-ethylsulfanyl-2,6-difluorophenyl)acetate
SMILESCCOC(=O)Cc1c(F)cc(SCC)cc1F
InChIInChI=1S/C12H14F2O2S/c1-3-16-12(15)7-9-10(13)5-8(17-4-2)6-11(9)14/h5-6H,3-4,7H2,1-2H3
InChIKeyJUSSFITUKGPZCJ-UHFFFAOYSA-N
MW260.30 g/mol
LogP3.18
Rot. Bonds5

About ethyl 2-(4-ethylsulfanyl-2,6-difluorophenyl)acetate

ethyl 2-(4-ethylsulfanyl-2,6-difluorophenyl)acetate (PubChem CID 71283945) has the molecular formula C12H14F2O2S and a molecular weight of 260.30 g/mol. Its IUPAC name is ethyl 2-(4-ethylsulfanyl-2,6-difluorophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-ethylsulfanyl-2,6-difluorophenyl)acetate
PubChem CID71283945
Molecular FormulaC12H14F2O2S
Molecular Weight260.30 g/mol
Exact Mass260.07
IUPAC Nameethyl 2-(4-ethylsulfanyl-2,6-difluorophenyl)acetate
SMILESCCOC(=O)Cc1c(F)cc(SCC)cc1F
InChIInChI=1S/C12H14F2O2S/c1-3-16-12(15)7-9-10(13)5-8(17-4-2)6-11(9)14/h5-6H,3-4,7H2,1-2H3
InChIKeyJUSSFITUKGPZCJ-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethylsulfanyl-2,6-difluorophenyl)acetate?
The IUPAC name of ethyl 2-(4-ethylsulfanyl-2,6-difluorophenyl)acetate (CID 71283945) is ethyl 2-(4-ethylsulfanyl-2,6-difluorophenyl)acetate.
What is the SMILES notation for ethyl 2-(4-ethylsulfanyl-2,6-difluorophenyl)acetate?
The canonical SMILES for ethyl 2-(4-ethylsulfanyl-2,6-difluorophenyl)acetate is CCOC(=O)Cc1c(F)cc(SCC)cc1F.
What is the InChIKey of ethyl 2-(4-ethylsulfanyl-2,6-difluorophenyl)acetate?
The InChIKey is JUSSFITUKGPZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2S/c1-3-16-12(15)7-9-10(13)5-8(17-4-2)6-11(9)14/h5-6H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-(4-ethylsulfanyl-2,6-difluorophenyl)acetate?
ethyl 2-(4-ethylsulfanyl-2,6-difluorophenyl)acetate has a molecular weight of 260.30 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethylsulfanyl-2,6-difluorophenyl)acetate is sourced from PubChem (CID 71283945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).