ethane;4-(trifluoromethyl)thiophene-3-carboxylic acid

C8H9F3O2S — CID 91615060

IUPACethane;4-(trifluoromethyl)thiophene-3-carboxylic acid
SMILESCC.O=C(O)c1cscc1C(F)(F)F
InChIInChI=1S/C6H3F3O2S.C2H6/c7-6(8,9)4-2-12-1-3(4)5(10)11;1-2/h1-2H,(H,10,11);1-2H3
InChIKeyMJVHZOQMNYHVGG-UHFFFAOYSA-N
MW226.22 g/mol
LogP3.49
Rot. Bonds1

About ethane;4-(trifluoromethyl)thiophene-3-carboxylic acid

ethane;4-(trifluoromethyl)thiophene-3-carboxylic acid (PubChem CID 91615060) has the molecular formula C8H9F3O2S and a molecular weight of 226.22 g/mol. Its IUPAC name is ethane;4-(trifluoromethyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Nameethane;4-(trifluoromethyl)thiophene-3-carboxylic acid
PubChem CID91615060
Molecular FormulaC8H9F3O2S
Molecular Weight226.22 g/mol
Exact Mass226.03
IUPAC Nameethane;4-(trifluoromethyl)thiophene-3-carboxylic acid
SMILESCC.O=C(O)c1cscc1C(F)(F)F
InChIInChI=1S/C6H3F3O2S.C2H6/c7-6(8,9)4-2-12-1-3(4)5(10)11;1-2/h1-2H,(H,10,11);1-2H3
InChIKeyMJVHZOQMNYHVGG-UHFFFAOYSA-N
XLogP3.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;4-(trifluoromethyl)thiophene-3-carboxylic acid?
The IUPAC name of ethane;4-(trifluoromethyl)thiophene-3-carboxylic acid (CID 91615060) is ethane;4-(trifluoromethyl)thiophene-3-carboxylic acid.
What is the SMILES notation for ethane;4-(trifluoromethyl)thiophene-3-carboxylic acid?
The canonical SMILES for ethane;4-(trifluoromethyl)thiophene-3-carboxylic acid is CC.O=C(O)c1cscc1C(F)(F)F.
What is the InChIKey of ethane;4-(trifluoromethyl)thiophene-3-carboxylic acid?
The InChIKey is MJVHZOQMNYHVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3O2S.C2H6/c7-6(8,9)4-2-12-1-3(4)5(10)11;1-2/h1-2H,(H,10,11);1-2H3.
What are the key properties of ethane;4-(trifluoromethyl)thiophene-3-carboxylic acid?
ethane;4-(trifluoromethyl)thiophene-3-carboxylic acid has a molecular weight of 226.22 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(trifluoromethyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 91615060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).