1,1-dioxo-3-(4,4,4-trifluorobutyl)thiolan-3-ol

C8H13F3O3S — CID 115515292

IUPAC1,1-dioxo-3-(4,4,4-trifluorobutyl)thiolan-3-ol
SMILESO=S1(=O)CCC(O)(CCCC(F)(F)F)C1
InChIInChI=1S/C8H13F3O3S/c9-8(10,11)3-1-2-7(12)4-5-15(13,14)6-7/h12H,1-6H2
InChIKeyJRZZVQIVPIRLCN-UHFFFAOYSA-N
MW246.25 g/mol
LogP1.27
Rot. Bonds3

About 1,1-dioxo-3-(4,4,4-trifluorobutyl)thiolan-3-ol

1,1-dioxo-3-(4,4,4-trifluorobutyl)thiolan-3-ol (PubChem CID 115515292) has the molecular formula C8H13F3O3S and a molecular weight of 246.25 g/mol. Its IUPAC name is 1,1-dioxo-3-(4,4,4-trifluorobutyl)thiolan-3-ol.

Molecular Properties

Compound Name1,1-dioxo-3-(4,4,4-trifluorobutyl)thiolan-3-ol
PubChem CID115515292
Molecular FormulaC8H13F3O3S
Molecular Weight246.25 g/mol
Exact Mass246.05
IUPAC Name1,1-dioxo-3-(4,4,4-trifluorobutyl)thiolan-3-ol
SMILESO=S1(=O)CCC(O)(CCCC(F)(F)F)C1
InChIInChI=1S/C8H13F3O3S/c9-8(10,11)3-1-2-7(12)4-5-15(13,14)6-7/h12H,1-6H2
InChIKeyJRZZVQIVPIRLCN-UHFFFAOYSA-N
XLogP1.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-(4,4,4-trifluorobutyl)thiolan-3-ol?
The IUPAC name of 1,1-dioxo-3-(4,4,4-trifluorobutyl)thiolan-3-ol (CID 115515292) is 1,1-dioxo-3-(4,4,4-trifluorobutyl)thiolan-3-ol.
What is the SMILES notation for 1,1-dioxo-3-(4,4,4-trifluorobutyl)thiolan-3-ol?
The canonical SMILES for 1,1-dioxo-3-(4,4,4-trifluorobutyl)thiolan-3-ol is O=S1(=O)CCC(O)(CCCC(F)(F)F)C1.
What is the InChIKey of 1,1-dioxo-3-(4,4,4-trifluorobutyl)thiolan-3-ol?
The InChIKey is JRZZVQIVPIRLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O3S/c9-8(10,11)3-1-2-7(12)4-5-15(13,14)6-7/h12H,1-6H2.
What are the key properties of 1,1-dioxo-3-(4,4,4-trifluorobutyl)thiolan-3-ol?
1,1-dioxo-3-(4,4,4-trifluorobutyl)thiolan-3-ol has a molecular weight of 246.25 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-(4,4,4-trifluorobutyl)thiolan-3-ol is sourced from PubChem (CID 115515292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).