1,1-dioxo-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide

C8H12F3NO4S — CID 103723007

IUPAC1,1-dioxo-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide
SMILESO=C(NCC(O)C(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H12F3NO4S/c9-8(10,11)6(13)3-12-7(14)5-1-2-17(15,16)4-5/h5-6,13H,1-4H2,(H,12,14)
InChIKeyWFOINKHDWLHJAE-UHFFFAOYSA-N
MW275.25 g/mol
LogP-0.54
Rot. Bonds3

About 1,1-dioxo-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide

1,1-dioxo-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide (PubChem CID 103723007) has the molecular formula C8H12F3NO4S and a molecular weight of 275.25 g/mol. Its IUPAC name is 1,1-dioxo-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide
PubChem CID103723007
Molecular FormulaC8H12F3NO4S
Molecular Weight275.25 g/mol
Exact Mass275.04
IUPAC Name1,1-dioxo-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide
SMILESO=C(NCC(O)C(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H12F3NO4S/c9-8(10,11)6(13)3-12-7(14)5-1-2-17(15,16)4-5/h5-6,13H,1-4H2,(H,12,14)
InChIKeyWFOINKHDWLHJAE-UHFFFAOYSA-N
XLogP-0.54
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide?
The IUPAC name of 1,1-dioxo-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide (CID 103723007) is 1,1-dioxo-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide?
The canonical SMILES for 1,1-dioxo-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide is O=C(NCC(O)C(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide?
The InChIKey is WFOINKHDWLHJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4S/c9-8(10,11)6(13)3-12-7(14)5-1-2-17(15,16)4-5/h5-6,13H,1-4H2,(H,12,14).
What are the key properties of 1,1-dioxo-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide?
1,1-dioxo-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide has a molecular weight of 275.25 g/mol, XLogP of -0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(3,3,3-trifluoro-2-hydroxypropyl)thiolane-3-carboxamide is sourced from PubChem (CID 103723007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).