4-(2,2,2-trifluoroethoxy)thiane-4-carboxylic acid

C8H11F3O3S — CID 114994188

IUPAC4-(2,2,2-trifluoroethoxy)thiane-4-carboxylic acid
SMILESO=C(O)C1(OCC(F)(F)F)CCSCC1
InChIInChI=1S/C8H11F3O3S/c9-8(10,11)5-14-7(6(12)13)1-3-15-4-2-7/h1-5H2,(H,12,13)
InChIKeyWVIXWCDCUUGFHW-UHFFFAOYSA-N
MW244.23 g/mol
LogP1.92
Rot. Bonds3

About 4-(2,2,2-trifluoroethoxy)thiane-4-carboxylic acid

4-(2,2,2-trifluoroethoxy)thiane-4-carboxylic acid (PubChem CID 114994188) has the molecular formula C8H11F3O3S and a molecular weight of 244.23 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethoxy)thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethoxy)thiane-4-carboxylic acid
PubChem CID114994188
Molecular FormulaC8H11F3O3S
Molecular Weight244.23 g/mol
Exact Mass244.04
IUPAC Name4-(2,2,2-trifluoroethoxy)thiane-4-carboxylic acid
SMILESO=C(O)C1(OCC(F)(F)F)CCSCC1
InChIInChI=1S/C8H11F3O3S/c9-8(10,11)5-14-7(6(12)13)1-3-15-4-2-7/h1-5H2,(H,12,13)
InChIKeyWVIXWCDCUUGFHW-UHFFFAOYSA-N
XLogP1.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.23
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-chloroethoxy)thiolane-3-carboxylic acid
CID 83225173
3-prop-2-enoxythiolane-3-carboxylic acid
CID 82238717
2-[1-(2,2,2-trifluoroethoxy)cyclobutyl]acetic acid
CID 103272470
3-(2-chloroethoxy)thiane-3-carboxylic acid
CID 83226033
1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 55261667
2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholin-3-yl]acetic acid
CID 66444787
1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane-1-carboxylic acid
CID 62738365
4-(carboxymethyl)thiane-4-carboxylic acid
CID 83681468
1-(cyclopropylmethoxy)cycloheptane-1-carboxylic acid
CID 82238446
1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylic acid
CID 59562786
3-cyclohexyloxythiolane-3-carboxylic acid
CID 82236538
3-ethoxythietane-3-carboxylic acid
CID 115012767

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethoxy)thiane-4-carboxylic acid?
The IUPAC name of 4-(2,2,2-trifluoroethoxy)thiane-4-carboxylic acid (CID 114994188) is 4-(2,2,2-trifluoroethoxy)thiane-4-carboxylic acid.
What is the SMILES notation for 4-(2,2,2-trifluoroethoxy)thiane-4-carboxylic acid?
The canonical SMILES for 4-(2,2,2-trifluoroethoxy)thiane-4-carboxylic acid is O=C(O)C1(OCC(F)(F)F)CCSCC1.
What is the InChIKey of 4-(2,2,2-trifluoroethoxy)thiane-4-carboxylic acid?
The InChIKey is WVIXWCDCUUGFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3S/c9-8(10,11)5-14-7(6(12)13)1-3-15-4-2-7/h1-5H2,(H,12,13).
What are the key properties of 4-(2,2,2-trifluoroethoxy)thiane-4-carboxylic acid?
4-(2,2,2-trifluoroethoxy)thiane-4-carboxylic acid has a molecular weight of 244.23 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethoxy)thiane-4-carboxylic acid is sourced from PubChem (CID 114994188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).