ethyl 2-[2-fluoro-3-(2-oxopropylsulfanyl)phenyl]acetate

C13H15FO3S — CID 66765216

IUPACethyl 2-[2-fluoro-3-(2-oxopropylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1cccc(SCC(C)=O)c1F
InChIInChI=1S/C13H15FO3S/c1-3-17-12(16)7-10-5-4-6-11(13(10)14)18-8-9(2)15/h4-6H,3,7-8H2,1-2H3
InChIKeyPJOBDNAYAXNVBJ-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.61
Rot. Bonds6

About ethyl 2-[2-fluoro-3-(2-oxopropylsulfanyl)phenyl]acetate

ethyl 2-[2-fluoro-3-(2-oxopropylsulfanyl)phenyl]acetate (PubChem CID 66765216) has the molecular formula C13H15FO3S and a molecular weight of 270.32 g/mol. Its IUPAC name is ethyl 2-[2-fluoro-3-(2-oxopropylsulfanyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-fluoro-3-(2-oxopropylsulfanyl)phenyl]acetate
PubChem CID66765216
Molecular FormulaC13H15FO3S
Molecular Weight270.32 g/mol
Exact Mass270.07
IUPAC Nameethyl 2-[2-fluoro-3-(2-oxopropylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1cccc(SCC(C)=O)c1F
InChIInChI=1S/C13H15FO3S/c1-3-17-12(16)7-10-5-4-6-11(13(10)14)18-8-9(2)15/h4-6H,3,7-8H2,1-2H3
InChIKeyPJOBDNAYAXNVBJ-UHFFFAOYSA-N
XLogP2.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-ethylphenyl)sulfanylacetate
CID 86276480
ethyl 2-(3-cyano-2-fluorophenyl)acetate
CID 134652102
ethyl 2-[6-(2-oxopropylsulfanyl)-2-pyridinyl]acetate
CID 71076590
ethyl 2-[4-methoxy-3-(2-oxopropylsulfanyl)phenyl]acetate
CID 66764935
ethyl 2-quinolin-8-ylsulfanylacetate
CID 975565
ethyl 2-[2-(2-methylpropyl)phenyl]acetate
CID 105476130
ethyl 2-(2-ethylphenyl)acetate
CID 45489731
ethyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate
CID 63807506
ethyl 2-[2-(3-oxobutyl)phenyl]acetate
CID 101402561
ethyl 2-[3-methyl-2-(trifluoromethyl)phenyl]acetate
CID 134633126
ethyl 2-[2-(diethylcarbamothioylsulfanyl)phenyl]acetate
CID 134280825
ethyl 2-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetate
CID 133091163

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-fluoro-3-(2-oxopropylsulfanyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-fluoro-3-(2-oxopropylsulfanyl)phenyl]acetate (CID 66765216) is ethyl 2-[2-fluoro-3-(2-oxopropylsulfanyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-fluoro-3-(2-oxopropylsulfanyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-fluoro-3-(2-oxopropylsulfanyl)phenyl]acetate is CCOC(=O)Cc1cccc(SCC(C)=O)c1F.
What is the InChIKey of ethyl 2-[2-fluoro-3-(2-oxopropylsulfanyl)phenyl]acetate?
The InChIKey is PJOBDNAYAXNVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3S/c1-3-17-12(16)7-10-5-4-6-11(13(10)14)18-8-9(2)15/h4-6H,3,7-8H2,1-2H3.
What are the key properties of ethyl 2-[2-fluoro-3-(2-oxopropylsulfanyl)phenyl]acetate?
ethyl 2-[2-fluoro-3-(2-oxopropylsulfanyl)phenyl]acetate has a molecular weight of 270.32 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-fluoro-3-(2-oxopropylsulfanyl)phenyl]acetate is sourced from PubChem (CID 66765216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).