5-(1,3-dioxol-2-yl)-3-methylthiophene-2-carboxylic acid

C9H8O4S — CID 141266786

IUPAC5-(1,3-dioxol-2-yl)-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(C2OC=CO2)sc1C(=O)O
InChIInChI=1S/C9H8O4S/c1-5-4-6(9-12-2-3-13-9)14-7(5)8(10)11/h2-4,9H,1H3,(H,10,11)
InChIKeyCSAICYQWFDVEGI-UHFFFAOYSA-N
MW212.23 g/mol
LogP2.27
Rot. Bonds2

About 5-(1,3-dioxol-2-yl)-3-methylthiophene-2-carboxylic acid

5-(1,3-dioxol-2-yl)-3-methylthiophene-2-carboxylic acid (PubChem CID 141266786) has the molecular formula C9H8O4S and a molecular weight of 212.23 g/mol. Its IUPAC name is 5-(1,3-dioxol-2-yl)-3-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-dioxol-2-yl)-3-methylthiophene-2-carboxylic acid
PubChem CID141266786
Molecular FormulaC9H8O4S
Molecular Weight212.23 g/mol
Exact Mass212.01
IUPAC Name5-(1,3-dioxol-2-yl)-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(C2OC=CO2)sc1C(=O)O
InChIInChI=1S/C9H8O4S/c1-5-4-6(9-12-2-3-13-9)14-7(5)8(10)11/h2-4,9H,1H3,(H,10,11)
InChIKeyCSAICYQWFDVEGI-UHFFFAOYSA-N
XLogP2.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxol-2-yl)-3-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-(1,3-dioxol-2-yl)-3-methylthiophene-2-carboxylic acid (CID 141266786) is 5-(1,3-dioxol-2-yl)-3-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-(1,3-dioxol-2-yl)-3-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-(1,3-dioxol-2-yl)-3-methylthiophene-2-carboxylic acid is Cc1cc(C2OC=CO2)sc1C(=O)O.
What is the InChIKey of 5-(1,3-dioxol-2-yl)-3-methylthiophene-2-carboxylic acid?
The InChIKey is CSAICYQWFDVEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4S/c1-5-4-6(9-12-2-3-13-9)14-7(5)8(10)11/h2-4,9H,1H3,(H,10,11).
What are the key properties of 5-(1,3-dioxol-2-yl)-3-methylthiophene-2-carboxylic acid?
5-(1,3-dioxol-2-yl)-3-methylthiophene-2-carboxylic acid has a molecular weight of 212.23 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxol-2-yl)-3-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 141266786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).