2,4,5-trimethyl-3H-thiophene-2-carboxylic acid

C8H12O2S — CID 174298013

IUPAC2,4,5-trimethyl-3H-thiophene-2-carboxylic acid
SMILESCC1=C(C)SC(C)(C(=O)O)C1
InChIInChI=1S/C8H12O2S/c1-5-4-8(3,7(9)10)11-6(5)2/h4H2,1-3H3,(H,9,10)
InChIKeyZTLRIZGLKOKXGL-UHFFFAOYSA-N
MW172.25 g/mol
LogP2.26
Rot. Bonds1

About 2,4,5-trimethyl-3H-thiophene-2-carboxylic acid

2,4,5-trimethyl-3H-thiophene-2-carboxylic acid (PubChem CID 174298013) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 2,4,5-trimethyl-3H-thiophene-2-carboxylic acid.

Molecular Properties

Compound Name2,4,5-trimethyl-3H-thiophene-2-carboxylic acid
PubChem CID174298013
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name2,4,5-trimethyl-3H-thiophene-2-carboxylic acid
SMILESCC1=C(C)SC(C)(C(=O)O)C1
InChIInChI=1S/C8H12O2S/c1-5-4-8(3,7(9)10)11-6(5)2/h4H2,1-3H3,(H,9,10)
InChIKeyZTLRIZGLKOKXGL-UHFFFAOYSA-N
XLogP2.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethyl-3H-thiophene-2-carboxylic acid?
The IUPAC name of 2,4,5-trimethyl-3H-thiophene-2-carboxylic acid (CID 174298013) is 2,4,5-trimethyl-3H-thiophene-2-carboxylic acid.
What is the SMILES notation for 2,4,5-trimethyl-3H-thiophene-2-carboxylic acid?
The canonical SMILES for 2,4,5-trimethyl-3H-thiophene-2-carboxylic acid is CC1=C(C)SC(C)(C(=O)O)C1.
What is the InChIKey of 2,4,5-trimethyl-3H-thiophene-2-carboxylic acid?
The InChIKey is ZTLRIZGLKOKXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-5-4-8(3,7(9)10)11-6(5)2/h4H2,1-3H3,(H,9,10).
What are the key properties of 2,4,5-trimethyl-3H-thiophene-2-carboxylic acid?
2,4,5-trimethyl-3H-thiophene-2-carboxylic acid has a molecular weight of 172.25 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-3H-thiophene-2-carboxylic acid is sourced from PubChem (CID 174298013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).