4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one

C13H19F3O2S — CID 79952867

IUPAC4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one
SMILESO=C(CCC(F)(F)F)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C13H19F3O2S/c14-13(15,16)3-1-11(17)10-2-6-18-12(9-10)4-7-19-8-5-12/h10H,1-9H2
InChIKeyJUBOOBLWDBEIHO-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.59
Rot. Bonds3

About 4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one

4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one (PubChem CID 79952867) has the molecular formula C13H19F3O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one
PubChem CID79952867
Molecular FormulaC13H19F3O2S
Molecular Weight296.35 g/mol
Exact Mass296.11
IUPAC Name4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one
SMILESO=C(CCC(F)(F)F)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C13H19F3O2S/c14-13(15,16)3-1-11(17)10-2-6-18-12(9-10)4-7-19-8-5-12/h10H,1-9H2
InChIKeyJUBOOBLWDBEIHO-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one (CID 79952867) is 4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one is O=C(CCC(F)(F)F)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one?
The InChIKey is JUBOOBLWDBEIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O2S/c14-13(15,16)3-1-11(17)10-2-6-18-12(9-10)4-7-19-8-5-12/h10H,1-9H2.
What are the key properties of 4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one?
4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one has a molecular weight of 296.35 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one is sourced from PubChem (CID 79952867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).