2,2-difluoro-2-(2,3,3,4,4,5,5-heptafluorooxolan-2-yl)-1-thiomorpholin-4-ylethanone

C10H8F9NO2S — CID 4115139

IUPAC2,2-difluoro-2-(2,3,3,4,4,5,5-heptafluorooxolan-2-yl)-1-thiomorpholin-4-ylethanone
SMILESO=C(N1CCSCC1)C(F)(F)C1(F)OC(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C10H8F9NO2S/c11-6(12,5(21)20-1-3-23-4-2-20)9(17)7(13,14)8(15,16)10(18,19)22-9/h1-4H2
InChIKeyWLTYBAPFZADURV-UHFFFAOYSA-N
MW377.23 g/mol
LogP2.76
Rot. Bonds2

About 2,2-difluoro-2-(2,3,3,4,4,5,5-heptafluorooxolan-2-yl)-1-thiomorpholin-4-ylethanone

2,2-difluoro-2-(2,3,3,4,4,5,5-heptafluorooxolan-2-yl)-1-thiomorpholin-4-ylethanone (PubChem CID 4115139) has the molecular formula C10H8F9NO2S and a molecular weight of 377.23 g/mol. Its IUPAC name is 2,2-difluoro-2-(2,3,3,4,4,5,5-heptafluorooxolan-2-yl)-1-thiomorpholin-4-ylethanone.

Molecular Properties

Compound Name2,2-difluoro-2-(2,3,3,4,4,5,5-heptafluorooxolan-2-yl)-1-thiomorpholin-4-ylethanone
PubChem CID4115139
Molecular FormulaC10H8F9NO2S
Molecular Weight377.23 g/mol
Exact Mass377.01
IUPAC Name2,2-difluoro-2-(2,3,3,4,4,5,5-heptafluorooxolan-2-yl)-1-thiomorpholin-4-ylethanone
SMILESO=C(N1CCSCC1)C(F)(F)C1(F)OC(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C10H8F9NO2S/c11-6(12,5(21)20-1-3-23-4-2-20)9(17)7(13,14)8(15,16)10(18,19)22-9/h1-4H2
InChIKeyWLTYBAPFZADURV-UHFFFAOYSA-N
XLogP2.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(2,3,3,4,4,5,5-heptafluorooxolan-2-yl)-1-thiomorpholin-4-ylethanone?
The IUPAC name of 2,2-difluoro-2-(2,3,3,4,4,5,5-heptafluorooxolan-2-yl)-1-thiomorpholin-4-ylethanone (CID 4115139) is 2,2-difluoro-2-(2,3,3,4,4,5,5-heptafluorooxolan-2-yl)-1-thiomorpholin-4-ylethanone.
What is the SMILES notation for 2,2-difluoro-2-(2,3,3,4,4,5,5-heptafluorooxolan-2-yl)-1-thiomorpholin-4-ylethanone?
The canonical SMILES for 2,2-difluoro-2-(2,3,3,4,4,5,5-heptafluorooxolan-2-yl)-1-thiomorpholin-4-ylethanone is O=C(N1CCSCC1)C(F)(F)C1(F)OC(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2,2-difluoro-2-(2,3,3,4,4,5,5-heptafluorooxolan-2-yl)-1-thiomorpholin-4-ylethanone?
The InChIKey is WLTYBAPFZADURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F9NO2S/c11-6(12,5(21)20-1-3-23-4-2-20)9(17)7(13,14)8(15,16)10(18,19)22-9/h1-4H2.
What are the key properties of 2,2-difluoro-2-(2,3,3,4,4,5,5-heptafluorooxolan-2-yl)-1-thiomorpholin-4-ylethanone?
2,2-difluoro-2-(2,3,3,4,4,5,5-heptafluorooxolan-2-yl)-1-thiomorpholin-4-ylethanone has a molecular weight of 377.23 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(2,3,3,4,4,5,5-heptafluorooxolan-2-yl)-1-thiomorpholin-4-ylethanone is sourced from PubChem (CID 4115139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).