3-tert-butylthiophene-2,5-dicarboxylic acid

C10H12O4S — CID 19860161

IUPAC3-tert-butylthiophene-2,5-dicarboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)sc1C(=O)O
InChIInChI=1S/C10H12O4S/c1-10(2,3)5-4-6(8(11)12)15-7(5)9(13)14/h4H,1-3H3,(H,11,12)(H,13,14)
InChIKeyWBZDUYFVYSJKNB-UHFFFAOYSA-N
MW228.27 g/mol
LogP2.44
Rot. Bonds2

About 3-tert-butylthiophene-2,5-dicarboxylic acid

3-tert-butylthiophene-2,5-dicarboxylic acid (PubChem CID 19860161) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 3-tert-butylthiophene-2,5-dicarboxylic acid.

Molecular Properties

Compound Name3-tert-butylthiophene-2,5-dicarboxylic acid
PubChem CID19860161
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name3-tert-butylthiophene-2,5-dicarboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)sc1C(=O)O
InChIInChI=1S/C10H12O4S/c1-10(2,3)5-4-6(8(11)12)15-7(5)9(13)14/h4H,1-3H3,(H,11,12)(H,13,14)
InChIKeyWBZDUYFVYSJKNB-UHFFFAOYSA-N
XLogP2.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-Thiophenecarboxylic acid, 5-methyl-
CID 209069
4,5-Dimethylthiophene-2-carboxylic acid
CID 2769634
5-Methylthiophene-2-carboxylic acid
CID 74713
4-Methylthiophene-2-carboxylic acid
CID 2794584
4,5,6,7-Tetrahydro-1-benzothiophene-2-carboxylic acid
CID 2063443
4H,5H,6H-cyclopenta(b)thiophene-2-carboxylic acid
CID 770980
2,5-Thiophenedicarboxylic acid
CID 20273
5-Tert-butylthiophene-2-carboxylic acid
CID 458349
4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carboxylic acid
CID 3161245
4-Ethyl-5-propylthiophene-2-carboxylic acid
CID 2113906
4-Ethyl-5-methylthiophene-2-carboxylic acid
CID 2512481
5-Methyl-4-propylthiophene-2-carboxylic acid
CID 3686650

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylthiophene-2,5-dicarboxylic acid?
The IUPAC name of 3-tert-butylthiophene-2,5-dicarboxylic acid (CID 19860161) is 3-tert-butylthiophene-2,5-dicarboxylic acid.
What is the SMILES notation for 3-tert-butylthiophene-2,5-dicarboxylic acid?
The canonical SMILES for 3-tert-butylthiophene-2,5-dicarboxylic acid is CC(C)(C)c1cc(C(=O)O)sc1C(=O)O.
What is the InChIKey of 3-tert-butylthiophene-2,5-dicarboxylic acid?
The InChIKey is WBZDUYFVYSJKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-10(2,3)5-4-6(8(11)12)15-7(5)9(13)14/h4H,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 3-tert-butylthiophene-2,5-dicarboxylic acid?
3-tert-butylthiophene-2,5-dicarboxylic acid has a molecular weight of 228.27 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylthiophene-2,5-dicarboxylic acid is sourced from PubChem (CID 19860161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).