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[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate

C14H15F2NO5S2 — CID 8668337

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
SMILESO=C(COC(=O)CS[C@@H]1CCS(=O)(=O)C1)Nc1cc(F)ccc1F
InChIInChI=1S/C14H15F2NO5S2/c15-9-1-2-11(16)12(5-9)17-13(18)6-22-14(19)7-23-10-3-4-24(20,21)8-10/h1-2,5,10H,3-4,6-8H2,(H,17,18)/t10-/m1/s1
InChIKeyNNEIKBJSRYAJCY-SNVBAGLBSA-N
MW379.41 g/mol
LogP1.37
Rot. Bonds6

About [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate

[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate (PubChem CID 8668337) has the molecular formula C14H15F2NO5S2 and a molecular weight of 379.41 g/mol. Its IUPAC name is [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate.

Molecular Properties

Compound Name[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
PubChem CID8668337
Molecular FormulaC14H15F2NO5S2
Molecular Weight379.41 g/mol
Exact Mass379.04
IUPAC Name[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
SMILESO=C(COC(=O)CS[C@@H]1CCS(=O)(=O)C1)Nc1cc(F)ccc1F
InChIInChI=1S/C14H15F2NO5S2/c15-9-1-2-11(16)12(5-9)17-13(18)6-22-14(19)7-23-10-3-4-24(20,21)8-10/h1-2,5,10H,3-4,6-8H2,(H,17,18)/t10-/m1/s1
InChIKeyNNEIKBJSRYAJCY-SNVBAGLBSA-N
XLogP1.37
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate (CID 8668337) is [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate.
What is the SMILES notation for [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The canonical SMILES for [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate is O=C(COC(=O)CS[C@@H]1CCS(=O)(=O)C1)Nc1cc(F)ccc1F.
What is the InChIKey of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The InChIKey is NNEIKBJSRYAJCY-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H15F2NO5S2/c15-9-1-2-11(16)12(5-9)17-13(18)6-22-14(19)7-23-10-3-4-24(20,21)8-10/h1-2,5,10H,3-4,6-8H2,(H,17,18)/t10-/m1/s1.
What are the key properties of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate has a molecular weight of 379.41 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate is sourced from PubChem (CID 8668337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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