3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid

C8H11F3O3S — CID 84802581

IUPAC3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid
SMILESO=C(O)C1(CC(F)(F)F)CCSCC1O
InChIInChI=1S/C8H11F3O3S/c9-8(10,11)4-7(6(13)14)1-2-15-3-5(7)12/h5,12H,1-4H2,(H,13,14)
InChIKeyZAXVODVOPBFUPG-UHFFFAOYSA-N
MW244.23 g/mol
LogP1.51
Rot. Bonds2

About 3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid

3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid (PubChem CID 84802581) has the molecular formula C8H11F3O3S and a molecular weight of 244.23 g/mol. Its IUPAC name is 3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid
PubChem CID84802581
Molecular FormulaC8H11F3O3S
Molecular Weight244.23 g/mol
Exact Mass244.04
IUPAC Name3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid
SMILESO=C(O)C1(CC(F)(F)F)CCSCC1O
InChIInChI=1S/C8H11F3O3S/c9-8(10,11)4-7(6(13)14)1-2-15-3-5(7)12/h5,12H,1-4H2,(H,13,14)
InChIKeyZAXVODVOPBFUPG-UHFFFAOYSA-N
XLogP1.51
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.23
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-Hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid
CID 84802580
Methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate
CID 84805976
Methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate
CID 84805977
3-Hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid
CID 84811011
Methyl 3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate
CID 84814815
4-(1-Hydroxy-ethyl)-tetrahydro-thiopyran-4-carboxylic acid methyl ester
CID 86706176
methyl 4-[(1S)-1-hydroxyethyl]thiane-4-carboxylate
CID 129107059
4-(Hydroxymethyl)tetrahydro-2H-thiopyran-4-carboxylic acid
CID 83827644
3-Hydroxy-4-methylthiane-4-carboxylic acid
CID 84767215
4-Ethyl-3-hydroxythiane-4-carboxylic acid
CID 84771611
Methyl 3-hydroxy-4-methylthiane-4-carboxylate
CID 84771612
(3R,4S)-3-hydroxythiane-4-carboxylic acid
CID 96736307

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid?
The IUPAC name of 3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid (CID 84802581) is 3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid.
What is the SMILES notation for 3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid?
The canonical SMILES for 3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid is O=C(O)C1(CC(F)(F)F)CCSCC1O.
What is the InChIKey of 3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid?
The InChIKey is ZAXVODVOPBFUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3S/c9-8(10,11)4-7(6(13)14)1-2-15-3-5(7)12/h5,12H,1-4H2,(H,13,14).
What are the key properties of 3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid?
3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid has a molecular weight of 244.23 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid is sourced from PubChem (CID 84802581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).