5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid

C10H16F3NO2S — CID 79947341

IUPAC5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid
SMILESCC1(C)CSCC(NCC(F)(F)F)(C(=O)O)C1
InChIInChI=1S/C10H16F3NO2S/c1-8(2)3-9(7(15)16,6-17-5-8)14-4-10(11,12)13/h14H,3-6H2,1-2H3,(H,15,16)
InChIKeyLJHOIMASJLAREL-UHFFFAOYSA-N
MW271.30 g/mol
LogP2.12
Rot. Bonds3

About 5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid

5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid (PubChem CID 79947341) has the molecular formula C10H16F3NO2S and a molecular weight of 271.30 g/mol. Its IUPAC name is 5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid
PubChem CID79947341
Molecular FormulaC10H16F3NO2S
Molecular Weight271.30 g/mol
Exact Mass271.09
IUPAC Name5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid
SMILESCC1(C)CSCC(NCC(F)(F)F)(C(=O)O)C1
InChIInChI=1S/C10H16F3NO2S/c1-8(2)3-9(7(15)16,6-17-5-8)14-4-10(11,12)13/h14H,3-6H2,1-2H3,(H,15,16)
InChIKeyLJHOIMASJLAREL-UHFFFAOYSA-N
XLogP2.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid (CID 79947341) is 5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid is CC1(C)CSCC(NCC(F)(F)F)(C(=O)O)C1.
What is the InChIKey of 5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid?
The InChIKey is LJHOIMASJLAREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2S/c1-8(2)3-9(7(15)16,6-17-5-8)14-4-10(11,12)13/h14H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid?
5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid has a molecular weight of 271.30 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid is sourced from PubChem (CID 79947341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).