[2-(4-fluorophenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate

C18H17FO3S — CID 2352823

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)OCC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C18H17FO3S/c1-12-3-4-13(2)17(9-12)23-11-18(21)22-10-16(20)14-5-7-15(19)8-6-14/h3-9H,10-11H2,1-2H3
InChIKeyXCDRDYHJIDIFBB-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.96
Rot. Bonds6

About [2-(4-fluorophenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate

[2-(4-fluorophenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate (PubChem CID 2352823) has the molecular formula C18H17FO3S and a molecular weight of 332.40 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
PubChem CID2352823
Molecular FormulaC18H17FO3S
Molecular Weight332.40 g/mol
Exact Mass332.09
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)OCC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C18H17FO3S/c1-12-3-4-13(2)17(9-12)23-11-18(21)22-10-16(20)14-5-7-15(19)8-6-14/h3-9H,10-11H2,1-2H3
InChIKeyXCDRDYHJIDIFBB-UHFFFAOYSA-N
XLogP3.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate (CID 2352823) is [2-(4-fluorophenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate is Cc1ccc(C)c(SCC(=O)OCC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is XCDRDYHJIDIFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO3S/c1-12-3-4-13(2)17(9-12)23-11-18(21)22-10-16(20)14-5-7-15(19)8-6-14/h3-9H,10-11H2,1-2H3.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
[2-(4-fluorophenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 332.40 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 2352823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).