2,2,3,3,4,4,5,5,5-nonafluoro-1-thiomorpholin-4-ylpentan-1-one

C9H8F9NOS — CID 2195134

IUPAC2,2,3,3,4,4,5,5,5-nonafluoro-1-thiomorpholin-4-ylpentan-1-one
SMILESO=C(N1CCSCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F9NOS/c10-6(11,5(20)19-1-3-21-4-2-19)7(12,13)8(14,15)9(16,17)18/h1-4H2
InChIKeyZMMIKRWVSDYOTL-UHFFFAOYSA-N
MW349.22 g/mol
LogP3.03
Rot. Bonds3

About 2,2,3,3,4,4,5,5,5-nonafluoro-1-thiomorpholin-4-ylpentan-1-one

2,2,3,3,4,4,5,5,5-nonafluoro-1-thiomorpholin-4-ylpentan-1-one (PubChem CID 2195134) has the molecular formula C9H8F9NOS and a molecular weight of 349.22 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,5-nonafluoro-1-thiomorpholin-4-ylpentan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,5-nonafluoro-1-thiomorpholin-4-ylpentan-1-one
PubChem CID2195134
Molecular FormulaC9H8F9NOS
Molecular Weight349.22 g/mol
Exact Mass349.02
IUPAC Name2,2,3,3,4,4,5,5,5-nonafluoro-1-thiomorpholin-4-ylpentan-1-one
SMILESO=C(N1CCSCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F9NOS/c10-6(11,5(20)19-1-3-21-4-2-19)7(12,13)8(14,15)9(16,17)18/h1-4H2
InChIKeyZMMIKRWVSDYOTL-UHFFFAOYSA-N
XLogP3.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,2,3,3,4,4,5,5,5-nonafluoro-1-thiomorpholin-4-ylpentan-1-one?
The IUPAC name of 2,2,3,3,4,4,5,5,5-nonafluoro-1-thiomorpholin-4-ylpentan-1-one (CID 2195134) is 2,2,3,3,4,4,5,5,5-nonafluoro-1-thiomorpholin-4-ylpentan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,5,5,5-nonafluoro-1-thiomorpholin-4-ylpentan-1-one?
The canonical SMILES for 2,2,3,3,4,4,5,5,5-nonafluoro-1-thiomorpholin-4-ylpentan-1-one is O=C(N1CCSCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,5-nonafluoro-1-thiomorpholin-4-ylpentan-1-one?
The InChIKey is ZMMIKRWVSDYOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F9NOS/c10-6(11,5(20)19-1-3-21-4-2-19)7(12,13)8(14,15)9(16,17)18/h1-4H2.
What are the key properties of 2,2,3,3,4,4,5,5,5-nonafluoro-1-thiomorpholin-4-ylpentan-1-one?
2,2,3,3,4,4,5,5,5-nonafluoro-1-thiomorpholin-4-ylpentan-1-one has a molecular weight of 349.22 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,5-nonafluoro-1-thiomorpholin-4-ylpentan-1-one is sourced from PubChem (CID 2195134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).