ethyl 2-fluoro-2-(4-methylphenyl)sulfanylacetate

C11H13FO2S — CID 10398882

IUPACethyl 2-fluoro-2-(4-methylphenyl)sulfanylacetate
SMILESCCOC(=O)C(F)Sc1ccc(C)cc1
InChIInChI=1S/C11H13FO2S/c1-3-14-11(13)10(12)15-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3
InChIKeyCTZYFXGJDXDDTE-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.95
Rot. Bonds4

About ethyl 2-fluoro-2-(4-methylphenyl)sulfanylacetate

ethyl 2-fluoro-2-(4-methylphenyl)sulfanylacetate (PubChem CID 10398882) has the molecular formula C11H13FO2S and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(4-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(4-methylphenyl)sulfanylacetate
PubChem CID10398882
Molecular FormulaC11H13FO2S
Molecular Weight228.29 g/mol
Exact Mass228.06
IUPAC Nameethyl 2-fluoro-2-(4-methylphenyl)sulfanylacetate
SMILESCCOC(=O)C(F)Sc1ccc(C)cc1
InChIInChI=1S/C11H13FO2S/c1-3-14-11(13)10(12)15-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3
InChIKeyCTZYFXGJDXDDTE-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-(4-methylphenyl)sulfanylacetate?
The IUPAC name of ethyl 2-fluoro-2-(4-methylphenyl)sulfanylacetate (CID 10398882) is ethyl 2-fluoro-2-(4-methylphenyl)sulfanylacetate.
What is the SMILES notation for ethyl 2-fluoro-2-(4-methylphenyl)sulfanylacetate?
The canonical SMILES for ethyl 2-fluoro-2-(4-methylphenyl)sulfanylacetate is CCOC(=O)C(F)Sc1ccc(C)cc1.
What is the InChIKey of ethyl 2-fluoro-2-(4-methylphenyl)sulfanylacetate?
The InChIKey is CTZYFXGJDXDDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2S/c1-3-14-11(13)10(12)15-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3.
What are the key properties of ethyl 2-fluoro-2-(4-methylphenyl)sulfanylacetate?
ethyl 2-fluoro-2-(4-methylphenyl)sulfanylacetate has a molecular weight of 228.29 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-(4-methylphenyl)sulfanylacetate is sourced from PubChem (CID 10398882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).