2,2,2-trifluoro-1-[2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)piperidin-1-yl]ethanone

C11H13F3N2O3S — CID 86242153

IUPAC2,2,2-trifluoro-1-[2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)piperidin-1-yl]ethanone
SMILESO=C(C1CCCCN1C(=O)C(F)(F)F)N1CCOC1=S
InChIInChI=1S/C11H13F3N2O3S/c12-11(13,14)9(18)15-4-2-1-3-7(15)8(17)16-5-6-19-10(16)20/h7H,1-6H2
InChIKeyLKKSDAMXHKPBOB-UHFFFAOYSA-N
MW310.30 g/mol
LogP1.07
Rot. Bonds1

About 2,2,2-trifluoro-1-[2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)piperidin-1-yl]ethanone

2,2,2-trifluoro-1-[2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)piperidin-1-yl]ethanone (PubChem CID 86242153) has the molecular formula C11H13F3N2O3S and a molecular weight of 310.30 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)piperidin-1-yl]ethanone
PubChem CID86242153
Molecular FormulaC11H13F3N2O3S
Molecular Weight310.30 g/mol
Exact Mass310.06
IUPAC Name2,2,2-trifluoro-1-[2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)piperidin-1-yl]ethanone
SMILESO=C(C1CCCCN1C(=O)C(F)(F)F)N1CCOC1=S
InChIInChI=1S/C11H13F3N2O3S/c12-11(13,14)9(18)15-4-2-1-3-7(15)8(17)16-5-6-19-10(16)20/h7H,1-6H2
InChIKeyLKKSDAMXHKPBOB-UHFFFAOYSA-N
XLogP1.07
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)piperidin-1-yl]ethanone (CID 86242153) is 2,2,2-trifluoro-1-[2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)piperidin-1-yl]ethanone is O=C(C1CCCCN1C(=O)C(F)(F)F)N1CCOC1=S.
What is the InChIKey of 2,2,2-trifluoro-1-[2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)piperidin-1-yl]ethanone?
The InChIKey is LKKSDAMXHKPBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3S/c12-11(13,14)9(18)15-4-2-1-3-7(15)8(17)16-5-6-19-10(16)20/h7H,1-6H2.
What are the key properties of 2,2,2-trifluoro-1-[2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)piperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)piperidin-1-yl]ethanone has a molecular weight of 310.30 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-(2-sulfanylidene-1,3-oxazolidine-3-carbonyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 86242153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).