methyl 4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate

C9H13F3O5S — CID 84814814

IUPACmethyl 4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate
SMILESCOC(=O)C1(CC(F)(F)F)CS(=O)(=O)CCC1O
InChIInChI=1S/C9H13F3O5S/c1-17-7(14)8(4-9(10,11)12)5-18(15,16)3-2-6(8)13/h6,13H,2-5H2,1H3
InChIKeyWFYPFXNKZYQHJU-UHFFFAOYSA-N
MW290.26 g/mol
LogP0.28
Rot. Bonds2

About methyl 4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate

methyl 4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate (PubChem CID 84814814) has the molecular formula C9H13F3O5S and a molecular weight of 290.26 g/mol. Its IUPAC name is methyl 4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate
PubChem CID84814814
Molecular FormulaC9H13F3O5S
Molecular Weight290.26 g/mol
Exact Mass290.04
IUPAC Namemethyl 4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate
SMILESCOC(=O)C1(CC(F)(F)F)CS(=O)(=O)CCC1O
InChIInChI=1S/C9H13F3O5S/c1-17-7(14)8(4-9(10,11)12)5-18(15,16)3-2-6(8)13/h6,13H,2-5H2,1H3
InChIKeyWFYPFXNKZYQHJU-UHFFFAOYSA-N
XLogP0.28
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2,2-difluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate
CID 55071415
Ethyl 2,2-difluoro-2-(3-hydroxy-1,1-dioxothian-3-yl)acetate
CID 63923475
Ethyl 2-fluoro-2-(3-hydroxy-1,1-dioxothian-3-yl)acetate
CID 79366184
Ethyl 2-fluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate
CID 79367021
3-Ethyl-4,4-difluoro-1,1-dioxothiane-3-carboxylic acid
CID 84801615
4-Hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid
CID 84802580
3,3-Difluoro-1,1-dioxo-4-propylthiane-4-carboxylic acid
CID 84805320
Methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate
CID 84805976
4-Hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid
CID 84811010
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
3-(1,1-Dioxothian-4-yl)-2-fluoro-3-hydroxypropanoic acid
CID 105502215

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate (CID 84814814) is methyl 4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate is COC(=O)C1(CC(F)(F)F)CS(=O)(=O)CCC1O.
What is the InChIKey of methyl 4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate?
The InChIKey is WFYPFXNKZYQHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O5S/c1-17-7(14)8(4-9(10,11)12)5-18(15,16)3-2-6(8)13/h6,13H,2-5H2,1H3.
What are the key properties of methyl 4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate?
methyl 4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate has a molecular weight of 290.26 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate is sourced from PubChem (CID 84814814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).