2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]sulfanylethyl acetate

C12H10F4O3S — CID 10710064

IUPAC2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]sulfanylethyl acetate
SMILESCC(=O)OCCSC(F)(F)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C12H10F4O3S/c1-7(17)19-4-5-20-12(15,16)11(18)9-3-2-8(13)6-10(9)14/h2-3,6H,4-5H2,1H3
InChIKeyMSIOUNUDMZVFQW-UHFFFAOYSA-N
MW310.27 g/mol
LogP3.04
Rot. Bonds6

About 2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]sulfanylethyl acetate

2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]sulfanylethyl acetate (PubChem CID 10710064) has the molecular formula C12H10F4O3S and a molecular weight of 310.27 g/mol. Its IUPAC name is 2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]sulfanylethyl acetate.

Molecular Properties

Compound Name2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]sulfanylethyl acetate
PubChem CID10710064
Molecular FormulaC12H10F4O3S
Molecular Weight310.27 g/mol
Exact Mass310.03
IUPAC Name2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]sulfanylethyl acetate
SMILESCC(=O)OCCSC(F)(F)C(=O)c1ccc(F)cc1F
InChIInChI=1S/C12H10F4O3S/c1-7(17)19-4-5-20-12(15,16)11(18)9-3-2-8(13)6-10(9)14/h2-3,6H,4-5H2,1H3
InChIKeyMSIOUNUDMZVFQW-UHFFFAOYSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]sulfanylethyl acetate?
The IUPAC name of 2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]sulfanylethyl acetate (CID 10710064) is 2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]sulfanylethyl acetate.
What is the SMILES notation for 2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]sulfanylethyl acetate?
The canonical SMILES for 2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]sulfanylethyl acetate is CC(=O)OCCSC(F)(F)C(=O)c1ccc(F)cc1F.
What is the InChIKey of 2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]sulfanylethyl acetate?
The InChIKey is MSIOUNUDMZVFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4O3S/c1-7(17)19-4-5-20-12(15,16)11(18)9-3-2-8(13)6-10(9)14/h2-3,6H,4-5H2,1H3.
What are the key properties of 2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]sulfanylethyl acetate?
2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]sulfanylethyl acetate has a molecular weight of 310.27 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]sulfanylethyl acetate is sourced from PubChem (CID 10710064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).