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

C8H11F3O3S — CID 84802580

IUPAC4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid
SMILESO=C(O)C1(CC(F)(F)F)CSCCC1O
InChIInChI=1S/C8H11F3O3S/c9-8(10,11)3-7(6(13)14)4-15-2-1-5(7)12/h5,12H,1-4H2,(H,13,14)
InChIKeyCQFAGMMJGKNEER-UHFFFAOYSA-N
MW244.23 g/mol
LogP1.51
Rot. Bonds2

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

4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid (PubChem CID 84802580) has the molecular formula C8H11F3O3S and a molecular weight of 244.23 g/mol. Its IUPAC name is 4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid
PubChem CID84802580
Molecular FormulaC8H11F3O3S
Molecular Weight244.23 g/mol
Exact Mass244.04
IUPAC Name4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid
SMILESO=C(O)C1(CC(F)(F)F)CSCCC1O
InChIInChI=1S/C8H11F3O3S/c9-8(10,11)3-7(6(13)14)4-15-2-1-5(7)12/h5,12H,1-4H2,(H,13,14)
InChIKeyCQFAGMMJGKNEER-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

2,2-Difluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetic acid
CID 79947128
2,2-Difluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid
CID 79955103
3-Hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid
CID 84802581
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
4-Hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid
CID 84811010
Methyl 4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate
CID 84814814
2-Fluoro-3-hydroxy-3-(thian-4-yl)propanoic acid
CID 105461680
3-(2,2-Difluoroethyl)thiane-3-carboxylic acid
CID 105463995
Methyl 2-fluoro-3-hydroxy-3-(thian-4-yl)propanoate
CID 105479147
3,3-Difluoro-1-(4-hydroxythian-4-yl)cyclobutane-1-carboxylic acid
CID 165596561
4-Hydroxy-3-methylthiane-3-carboxylic acid
CID 84767214

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid?
The IUPAC name of 4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid (CID 84802580) is 4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid.
What is the SMILES notation for 4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid?
The canonical SMILES for 4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid is O=C(O)C1(CC(F)(F)F)CSCCC1O.
What is the InChIKey of 4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid?
The InChIKey is CQFAGMMJGKNEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3S/c9-8(10,11)3-7(6(13)14)4-15-2-1-5(7)12/h5,12H,1-4H2,(H,13,14).
What are the key properties of 4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid?
4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-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 4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid is sourced from PubChem (CID 84802580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).