4-(2-methylpropyl)-5-propan-2-ylthiophene-3-carboxylic acid

C12H18O2S — CID 114868931

IUPAC4-(2-methylpropyl)-5-propan-2-ylthiophene-3-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)csc1C(C)C
InChIInChI=1S/C12H18O2S/c1-7(2)5-9-10(12(13)14)6-15-11(9)8(3)4/h6-8H,5H2,1-4H3,(H,13,14)
InChIKeyRINAXKZERKVGCR-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.77
Rot. Bonds4

About 4-(2-methylpropyl)-5-propan-2-ylthiophene-3-carboxylic acid

4-(2-methylpropyl)-5-propan-2-ylthiophene-3-carboxylic acid (PubChem CID 114868931) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 4-(2-methylpropyl)-5-propan-2-ylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylpropyl)-5-propan-2-ylthiophene-3-carboxylic acid
PubChem CID114868931
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name4-(2-methylpropyl)-5-propan-2-ylthiophene-3-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)csc1C(C)C
InChIInChI=1S/C12H18O2S/c1-7(2)5-9-10(12(13)14)6-15-11(9)8(3)4/h6-8H,5H2,1-4H3,(H,13,14)
InChIKeyRINAXKZERKVGCR-UHFFFAOYSA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-5-propan-2-ylthiophene-3-carboxylic acid?
The IUPAC name of 4-(2-methylpropyl)-5-propan-2-ylthiophene-3-carboxylic acid (CID 114868931) is 4-(2-methylpropyl)-5-propan-2-ylthiophene-3-carboxylic acid.
What is the SMILES notation for 4-(2-methylpropyl)-5-propan-2-ylthiophene-3-carboxylic acid?
The canonical SMILES for 4-(2-methylpropyl)-5-propan-2-ylthiophene-3-carboxylic acid is CC(C)Cc1c(C(=O)O)csc1C(C)C.
What is the InChIKey of 4-(2-methylpropyl)-5-propan-2-ylthiophene-3-carboxylic acid?
The InChIKey is RINAXKZERKVGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-7(2)5-9-10(12(13)14)6-15-11(9)8(3)4/h6-8H,5H2,1-4H3,(H,13,14).
What are the key properties of 4-(2-methylpropyl)-5-propan-2-ylthiophene-3-carboxylic acid?
4-(2-methylpropyl)-5-propan-2-ylthiophene-3-carboxylic acid has a molecular weight of 226.34 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-5-propan-2-ylthiophene-3-carboxylic acid is sourced from PubChem (CID 114868931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).