5-(2-carboxybutan-2-yl)thiophene-2-carboxylic acid

C10H12O4S — CID 18961734

IUPAC5-(2-carboxybutan-2-yl)thiophene-2-carboxylic acid
SMILESCCC(C)(C(=O)O)c1ccc(C(=O)O)s1
InChIInChI=1S/C10H12O4S/c1-3-10(2,9(13)14)7-5-4-6(15-7)8(11)12/h4-5H,3H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyBECYZWHXRJKWTO-UHFFFAOYSA-N
MW228.27 g/mol
LogP2.20
Rot. Bonds4

About 5-(2-carboxybutan-2-yl)thiophene-2-carboxylic acid

5-(2-carboxybutan-2-yl)thiophene-2-carboxylic acid (PubChem CID 18961734) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 5-(2-carboxybutan-2-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-carboxybutan-2-yl)thiophene-2-carboxylic acid
PubChem CID18961734
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name5-(2-carboxybutan-2-yl)thiophene-2-carboxylic acid
SMILESCCC(C)(C(=O)O)c1ccc(C(=O)O)s1
InChIInChI=1S/C10H12O4S/c1-3-10(2,9(13)14)7-5-4-6(15-7)8(11)12/h4-5H,3H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyBECYZWHXRJKWTO-UHFFFAOYSA-N
XLogP2.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-Methylthiophene-2-carboxylic acid
CID 74713
4-(Thiophen-2-yl)benzoic acid
CID 736498
4-(3-Thienyl)benzoic acid
CID 736862
5-Phenyl-2-Thiophenecarboxylic Acid
CID 736494
4,5-Dimethylthiophene-2-carboxylic acid
CID 2769634
5-Ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
CID 2998934
4,5,6,7-Tetrahydro-1-benzothiophene-2-carboxylic acid
CID 2063443
4H,5H,6H-cyclopenta(b)thiophene-2-carboxylic acid
CID 770980
5-Acetylthiophene-2-carboxylic acid
CID 3742727
5-Tert-butylthiophene-2-carboxylic acid
CID 458349
5-Ethylthiophene-2-carboxylic acid
CID 588192
2,5-Thiophenedicarboxylic acid
CID 20273

Frequently Asked Questions

What is the IUPAC name of 5-(2-carboxybutan-2-yl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(2-carboxybutan-2-yl)thiophene-2-carboxylic acid (CID 18961734) is 5-(2-carboxybutan-2-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(2-carboxybutan-2-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(2-carboxybutan-2-yl)thiophene-2-carboxylic acid is CCC(C)(C(=O)O)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-(2-carboxybutan-2-yl)thiophene-2-carboxylic acid?
The InChIKey is BECYZWHXRJKWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-3-10(2,9(13)14)7-5-4-6(15-7)8(11)12/h4-5H,3H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 5-(2-carboxybutan-2-yl)thiophene-2-carboxylic acid?
5-(2-carboxybutan-2-yl)thiophene-2-carboxylic acid has a molecular weight of 228.27 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-carboxybutan-2-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 18961734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).