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

C8H13F3N2OS — CID 62873105

IUPAC3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide
SMILESNC(=O)C1(NCC(F)(F)F)CCCSC1
InChIInChI=1S/C8H13F3N2OS/c9-8(10,11)4-13-7(6(12)14)2-1-3-15-5-7/h13H,1-5H2,(H2,12,14)
InChIKeyYKFRSDGYQSIEBX-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.89
Rot. Bonds3

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

3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide (PubChem CID 62873105) has the molecular formula C8H13F3N2OS and a molecular weight of 242.27 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide
PubChem CID62873105
Molecular FormulaC8H13F3N2OS
Molecular Weight242.27 g/mol
Exact Mass242.07
IUPAC Name3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide
SMILESNC(=O)C1(NCC(F)(F)F)CCCSC1
InChIInChI=1S/C8H13F3N2OS/c9-8(10,11)4-13-7(6(12)14)2-1-3-15-5-7/h13H,1-5H2,(H2,12,14)
InChIKeyYKFRSDGYQSIEBX-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 3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide?
The IUPAC name of 3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide (CID 62873105) is 3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide.
What is the SMILES notation for 3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide?
The canonical SMILES for 3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide is NC(=O)C1(NCC(F)(F)F)CCCSC1.
What is the InChIKey of 3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide?
The InChIKey is YKFRSDGYQSIEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2OS/c9-8(10,11)4-13-7(6(12)14)2-1-3-15-5-7/h13H,1-5H2,(H2,12,14).
What are the key properties of 3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide?
3-(2,2,2-trifluoroethylamino)thiane-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 3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide is sourced from PubChem (CID 62873105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).