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

C7H12F3NO3S — CID 63226280

IUPAC1,1-dioxo-4-(3,3,3-trifluoropropylamino)thiolan-3-ol
SMILESO=S1(=O)CC(O)C(NCCC(F)(F)F)C1
InChIInChI=1S/C7H12F3NO3S/c8-7(9,10)1-2-11-5-3-15(13,14)4-6(5)12/h5-6,11-12H,1-4H2
InChIKeyPIQMDJQXEAAHME-UHFFFAOYSA-N
MW247.24 g/mol
LogP-0.31
Rot. Bonds3

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

1,1-dioxo-4-(3,3,3-trifluoropropylamino)thiolan-3-ol (PubChem CID 63226280) has the molecular formula C7H12F3NO3S and a molecular weight of 247.24 g/mol. Its IUPAC name is 1,1-dioxo-4-(3,3,3-trifluoropropylamino)thiolan-3-ol.

Molecular Properties

Compound Name1,1-dioxo-4-(3,3,3-trifluoropropylamino)thiolan-3-ol
PubChem CID63226280
Molecular FormulaC7H12F3NO3S
Molecular Weight247.24 g/mol
Exact Mass247.05
IUPAC Name1,1-dioxo-4-(3,3,3-trifluoropropylamino)thiolan-3-ol
SMILESO=S1(=O)CC(O)C(NCCC(F)(F)F)C1
InChIInChI=1S/C7H12F3NO3S/c8-7(9,10)1-2-11-5-3-15(13,14)4-6(5)12/h5-6,11-12H,1-4H2
InChIKeyPIQMDJQXEAAHME-UHFFFAOYSA-N
XLogP-0.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4-(3,3,3-trifluoropropylamino)thiolan-3-ol?
The IUPAC name of 1,1-dioxo-4-(3,3,3-trifluoropropylamino)thiolan-3-ol (CID 63226280) is 1,1-dioxo-4-(3,3,3-trifluoropropylamino)thiolan-3-ol.
What is the SMILES notation for 1,1-dioxo-4-(3,3,3-trifluoropropylamino)thiolan-3-ol?
The canonical SMILES for 1,1-dioxo-4-(3,3,3-trifluoropropylamino)thiolan-3-ol is O=S1(=O)CC(O)C(NCCC(F)(F)F)C1.
What is the InChIKey of 1,1-dioxo-4-(3,3,3-trifluoropropylamino)thiolan-3-ol?
The InChIKey is PIQMDJQXEAAHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO3S/c8-7(9,10)1-2-11-5-3-15(13,14)4-6(5)12/h5-6,11-12H,1-4H2.
What are the key properties of 1,1-dioxo-4-(3,3,3-trifluoropropylamino)thiolan-3-ol?
1,1-dioxo-4-(3,3,3-trifluoropropylamino)thiolan-3-ol has a molecular weight of 247.24 g/mol, XLogP of -0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-(3,3,3-trifluoropropylamino)thiolan-3-ol is sourced from PubChem (CID 63226280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).