4-(trifluoromethyl)thiane-4-carboxylic acid

C7H9F3O2S — CID 83917069

IUPAC4-(trifluoromethyl)thiane-4-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCSCC1
InChIInChI=1S/C7H9F3O2S/c8-7(9,10)6(5(11)12)1-3-13-4-2-6/h1-4H2,(H,11,12)
InChIKeyHRKGQCKPQAUMFN-UHFFFAOYSA-N
MW214.21 g/mol
LogP2.15
Rot. Bonds1

About 4-(trifluoromethyl)thiane-4-carboxylic acid

4-(trifluoromethyl)thiane-4-carboxylic acid (PubChem CID 83917069) has the molecular formula C7H9F3O2S and a molecular weight of 214.21 g/mol. Its IUPAC name is 4-(trifluoromethyl)thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-(trifluoromethyl)thiane-4-carboxylic acid
PubChem CID83917069
Molecular FormulaC7H9F3O2S
Molecular Weight214.21 g/mol
Exact Mass214.03
IUPAC Name4-(trifluoromethyl)thiane-4-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCSCC1
InChIInChI=1S/C7H9F3O2S/c8-7(9,10)6(5(11)12)1-3-13-4-2-6/h1-4H2,(H,11,12)
InChIKeyHRKGQCKPQAUMFN-UHFFFAOYSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-Dimethyl-2-(5,5,5-trifluoropentylsulfanyl)butanoic acid
CID 87340118
3,3-Dimethyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid
CID 87340471
2-(4,4-Difluorohexylsulfanyl)-3,3-dimethylbutanoic acid
CID 87340489
3,3-Dimethyl-2-(4,4,5,5,5-pentafluoropentylsulfanyl)butanoic acid
CID 87340497
3,3-Dimethyl-2-(6,6,6-trifluorohexylsulfanyl)butanoic acid
CID 87340723
3,3-Dimethyl-2-(4,4,4-trifluorobutylsulfanyl)butanoic acid
CID 87340974
2-(4,4-Difluoropentylsulfanyl)-3,3-dimethylbutanoic acid
CID 87341062
2-(5,5-Difluorohexylsulfanyl)-3,3-dimethylbutanoic acid
CID 87341179
3,3-Dimethyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)butanoic acid
CID 87341212
3,3-Dimethyl-2-(3,3,3-trifluoropropylsulfanyl)butanoic acid
CID 87341728
2-(6,6-Difluorohexylsulfanyl)-3,3-dimethylbutanoic acid
CID 87341733
2-(3,3-Difluoropropylsulfanyl)-3,3-dimethylbutanoic acid
CID 87341787

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)thiane-4-carboxylic acid?
The IUPAC name of 4-(trifluoromethyl)thiane-4-carboxylic acid (CID 83917069) is 4-(trifluoromethyl)thiane-4-carboxylic acid.
What is the SMILES notation for 4-(trifluoromethyl)thiane-4-carboxylic acid?
The canonical SMILES for 4-(trifluoromethyl)thiane-4-carboxylic acid is O=C(O)C1(C(F)(F)F)CCSCC1.
What is the InChIKey of 4-(trifluoromethyl)thiane-4-carboxylic acid?
The InChIKey is HRKGQCKPQAUMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O2S/c8-7(9,10)6(5(11)12)1-3-13-4-2-6/h1-4H2,(H,11,12).
What are the key properties of 4-(trifluoromethyl)thiane-4-carboxylic acid?
4-(trifluoromethyl)thiane-4-carboxylic acid has a molecular weight of 214.21 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)thiane-4-carboxylic acid is sourced from PubChem (CID 83917069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).