5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxamide

C8H13F3N2OS — CID 79950719

IUPAC5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxamide
SMILESCC1CC(NCC(F)(F)F)(C(N)=O)CS1
InChIInChI=1S/C8H13F3N2OS/c1-5-2-7(4-15-5,6(12)14)13-3-8(9,10)11/h5,13H,2-4H2,1H3,(H2,12,14)
InChIKeyVTTSLNCJSRIISG-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.89
Rot. Bonds3

About 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxamide

5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxamide (PubChem CID 79950719) has the molecular formula C8H13F3N2OS and a molecular weight of 242.27 g/mol. Its IUPAC name is 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxamide.

Molecular Properties

Compound Name5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxamide
PubChem CID79950719
Molecular FormulaC8H13F3N2OS
Molecular Weight242.27 g/mol
Exact Mass242.07
IUPAC Name5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxamide
SMILESCC1CC(NCC(F)(F)F)(C(N)=O)CS1
InChIInChI=1S/C8H13F3N2OS/c1-5-2-7(4-15-5,6(12)14)13-3-8(9,10)11/h5,13H,2-4H2,1H3,(H2,12,14)
InChIKeyVTTSLNCJSRIISG-UHFFFAOYSA-N
XLogP0.89
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxamide?
The IUPAC name of 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxamide (CID 79950719) is 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxamide.
What is the SMILES notation for 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxamide?
The canonical SMILES for 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxamide is CC1CC(NCC(F)(F)F)(C(N)=O)CS1.
What is the InChIKey of 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxamide?
The InChIKey is VTTSLNCJSRIISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2OS/c1-5-2-7(4-15-5,6(12)14)13-3-8(9,10)11/h5,13H,2-4H2,1H3,(H2,12,14).
What are the key properties of 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxamide?
5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxamide has a molecular weight of 242.27 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxamide is sourced from PubChem (CID 79950719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).