4-(difluoromethyl)thiane-4-carboxylic acid

C7H10F2O2S — CID 84773910

IUPAC4-(difluoromethyl)thiane-4-carboxylic acid
SMILESO=C(O)C1(C(F)F)CCSCC1
InChIInChI=1S/C7H10F2O2S/c8-5(9)7(6(10)11)1-3-12-4-2-7/h5H,1-4H2,(H,10,11)
InChIKeyFVQHNTNIGNJDTE-UHFFFAOYSA-N
MW196.22 g/mol
LogP1.85
Rot. Bonds2

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

4-(difluoromethyl)thiane-4-carboxylic acid (PubChem CID 84773910) has the molecular formula C7H10F2O2S and a molecular weight of 196.22 g/mol. Its IUPAC name is 4-(difluoromethyl)thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)thiane-4-carboxylic acid
PubChem CID84773910
Molecular FormulaC7H10F2O2S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name4-(difluoromethyl)thiane-4-carboxylic acid
SMILESO=C(O)C1(C(F)F)CCSCC1
InChIInChI=1S/C7H10F2O2S/c8-5(9)7(6(10)11)1-3-12-4-2-7/h5H,1-4H2,(H,10,11)
InChIKeyFVQHNTNIGNJDTE-UHFFFAOYSA-N
XLogP1.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 51.85
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-(difluoromethyl)thiane-4-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)thiane-4-carboxylic acid (CID 84773910) is 4-(difluoromethyl)thiane-4-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)thiane-4-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)thiane-4-carboxylic acid is O=C(O)C1(C(F)F)CCSCC1.
What is the InChIKey of 4-(difluoromethyl)thiane-4-carboxylic acid?
The InChIKey is FVQHNTNIGNJDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O2S/c8-5(9)7(6(10)11)1-3-12-4-2-7/h5H,1-4H2,(H,10,11).
What are the key properties of 4-(difluoromethyl)thiane-4-carboxylic acid?
4-(difluoromethyl)thiane-4-carboxylic acid has a molecular weight of 196.22 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)thiane-4-carboxylic acid is sourced from PubChem (CID 84773910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).