1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide

C8H13F3N2O3S — CID 63923262

IUPAC1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide
SMILESNC(=O)C1(NCC(F)(F)F)CCCS(=O)(=O)C1
InChIInChI=1S/C8H13F3N2O3S/c9-8(10,11)4-13-7(6(12)14)2-1-3-17(15,16)5-7/h13H,1-5H2,(H2,12,14)
InChIKeyNQCSAEZYFRFERH-UHFFFAOYSA-N
MW274.26 g/mol
LogP-0.43
Rot. Bonds3

About 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide

1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide (PubChem CID 63923262) has the molecular formula C8H13F3N2O3S and a molecular weight of 274.26 g/mol. Its IUPAC name is 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide
PubChem CID63923262
Molecular FormulaC8H13F3N2O3S
Molecular Weight274.26 g/mol
Exact Mass274.06
IUPAC Name1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide
SMILESNC(=O)C1(NCC(F)(F)F)CCCS(=O)(=O)C1
InChIInChI=1S/C8H13F3N2O3S/c9-8(10,11)4-13-7(6(12)14)2-1-3-17(15,16)5-7/h13H,1-5H2,(H2,12,14)
InChIKeyNQCSAEZYFRFERH-UHFFFAOYSA-N
XLogP-0.43
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide?
The IUPAC name of 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide (CID 63923262) is 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide.
What is the SMILES notation for 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide?
The canonical SMILES for 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide is NC(=O)C1(NCC(F)(F)F)CCCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide?
The InChIKey is NQCSAEZYFRFERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3S/c9-8(10,11)4-13-7(6(12)14)2-1-3-17(15,16)5-7/h13H,1-5H2,(H2,12,14).
What are the key properties of 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide?
1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide has a molecular weight of 274.26 g/mol, XLogP of -0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide is sourced from PubChem (CID 63923262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).