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

C9H15F3N2OS — CID 79952142

IUPAC2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide
SMILESCC1SCCCC1(NCC(F)(F)F)C(N)=O
InChIInChI=1S/C9H15F3N2OS/c1-6-8(7(13)15,3-2-4-16-6)14-5-9(10,11)12/h6,14H,2-5H2,1H3,(H2,13,15)
InChIKeyKFQYPQJRSBHKHG-UHFFFAOYSA-N
MW256.29 g/mol
LogP1.28
Rot. Bonds3

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

2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide (PubChem CID 79952142) has the molecular formula C9H15F3N2OS and a molecular weight of 256.29 g/mol. Its IUPAC name is 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide.

Molecular Properties

Compound Name2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide
PubChem CID79952142
Molecular FormulaC9H15F3N2OS
Molecular Weight256.29 g/mol
Exact Mass256.09
IUPAC Name2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide
SMILESCC1SCCCC1(NCC(F)(F)F)C(N)=O
InChIInChI=1S/C9H15F3N2OS/c1-6-8(7(13)15,3-2-4-16-6)14-5-9(10,11)12/h6,14H,2-5H2,1H3,(H2,13,15)
InChIKeyKFQYPQJRSBHKHG-UHFFFAOYSA-N
XLogP1.28
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide?
The IUPAC name of 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide (CID 79952142) is 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide.
What is the SMILES notation for 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide?
The canonical SMILES for 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide is CC1SCCCC1(NCC(F)(F)F)C(N)=O.
What is the InChIKey of 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide?
The InChIKey is KFQYPQJRSBHKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2OS/c1-6-8(7(13)15,3-2-4-16-6)14-5-9(10,11)12/h6,14H,2-5H2,1H3,(H2,13,15).
What are the key properties of 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide?
2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide has a molecular weight of 256.29 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxamide is sourced from PubChem (CID 79952142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).