ethyl 2-(4-ethylsulfanyl-3-fluorophenyl)acetate

C12H15FO2S — CID 71283904

IUPACethyl 2-(4-ethylsulfanyl-3-fluorophenyl)acetate
SMILESCCOC(=O)Cc1ccc(SCC)c(F)c1
InChIInChI=1S/C12H15FO2S/c1-3-15-12(14)8-9-5-6-11(16-4-2)10(13)7-9/h5-7H,3-4,8H2,1-2H3
InChIKeyAWMPYRUYHVROMS-UHFFFAOYSA-N
MW242.31 g/mol
LogP3.04
Rot. Bonds5

About ethyl 2-(4-ethylsulfanyl-3-fluorophenyl)acetate

ethyl 2-(4-ethylsulfanyl-3-fluorophenyl)acetate (PubChem CID 71283904) has the molecular formula C12H15FO2S and a molecular weight of 242.31 g/mol. Its IUPAC name is ethyl 2-(4-ethylsulfanyl-3-fluorophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-ethylsulfanyl-3-fluorophenyl)acetate
PubChem CID71283904
Molecular FormulaC12H15FO2S
Molecular Weight242.31 g/mol
Exact Mass242.08
IUPAC Nameethyl 2-(4-ethylsulfanyl-3-fluorophenyl)acetate
SMILESCCOC(=O)Cc1ccc(SCC)c(F)c1
InChIInChI=1S/C12H15FO2S/c1-3-15-12(14)8-9-5-6-11(16-4-2)10(13)7-9/h5-7H,3-4,8H2,1-2H3
InChIKeyAWMPYRUYHVROMS-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 53.04
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-3-fluorophenyl)acetate?
The IUPAC name of ethyl 2-(4-ethylsulfanyl-3-fluorophenyl)acetate (CID 71283904) is ethyl 2-(4-ethylsulfanyl-3-fluorophenyl)acetate.
What is the SMILES notation for ethyl 2-(4-ethylsulfanyl-3-fluorophenyl)acetate?
The canonical SMILES for ethyl 2-(4-ethylsulfanyl-3-fluorophenyl)acetate is CCOC(=O)Cc1ccc(SCC)c(F)c1.
What is the InChIKey of ethyl 2-(4-ethylsulfanyl-3-fluorophenyl)acetate?
The InChIKey is AWMPYRUYHVROMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2S/c1-3-15-12(14)8-9-5-6-11(16-4-2)10(13)7-9/h5-7H,3-4,8H2,1-2H3.
What are the key properties of ethyl 2-(4-ethylsulfanyl-3-fluorophenyl)acetate?
ethyl 2-(4-ethylsulfanyl-3-fluorophenyl)acetate has a molecular weight of 242.31 g/mol, XLogP of 3.04, 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-3-fluorophenyl)acetate is sourced from PubChem (CID 71283904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).