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

C8H12F3NO2S — CID 62873071

IUPAC3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid
SMILESO=C(O)C1(NCC(F)(F)F)CCCSC1
InChIInChI=1S/C8H12F3NO2S/c9-8(10,11)4-12-7(6(13)14)2-1-3-15-5-7/h12H,1-5H2,(H,13,14)
InChIKeyUZCGYVLNHWLQHS-UHFFFAOYSA-N
MW243.25 g/mol
LogP1.49
Rot. Bonds3

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

3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid (PubChem CID 62873071) has the molecular formula C8H12F3NO2S and a molecular weight of 243.25 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid
PubChem CID62873071
Molecular FormulaC8H12F3NO2S
Molecular Weight243.25 g/mol
Exact Mass243.05
IUPAC Name3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid
SMILESO=C(O)C1(NCC(F)(F)F)CCCSC1
InChIInChI=1S/C8H12F3NO2S/c9-8(10,11)4-12-7(6(13)14)2-1-3-15-5-7/h12H,1-5H2,(H,13,14)
InChIKeyUZCGYVLNHWLQHS-UHFFFAOYSA-N
XLogP1.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 51.49
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-carboxylic acid?
The IUPAC name of 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid (CID 62873071) is 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid.
What is the SMILES notation for 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid?
The canonical SMILES for 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid is O=C(O)C1(NCC(F)(F)F)CCCSC1.
What is the InChIKey of 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid?
The InChIKey is UZCGYVLNHWLQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2S/c9-8(10,11)4-12-7(6(13)14)2-1-3-15-5-7/h12H,1-5H2,(H,13,14).
What are the key properties of 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid?
3-(2,2,2-trifluoroethylamino)thiane-3-carboxylic acid has a molecular weight of 243.25 g/mol, XLogP of 1.49, 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-carboxylic acid is sourced from PubChem (CID 62873071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).