2-prop-1-enylthiophene-3,4-dicarboxylic acid

C9H8O4S — CID 175178848

IUPAC2-prop-1-enylthiophene-3,4-dicarboxylic acid
SMILESCC=Cc1scc(C(=O)O)c1C(=O)O
InChIInChI=1S/C9H8O4S/c1-2-3-6-7(9(12)13)5(4-14-6)8(10)11/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyCHWMXBYHNXFNHJ-UHFFFAOYSA-N
MW212.23 g/mol
LogP2.18
Rot. Bonds3

About 2-prop-1-enylthiophene-3,4-dicarboxylic acid

2-prop-1-enylthiophene-3,4-dicarboxylic acid (PubChem CID 175178848) has the molecular formula C9H8O4S and a molecular weight of 212.23 g/mol. Its IUPAC name is 2-prop-1-enylthiophene-3,4-dicarboxylic acid.

Molecular Properties

Compound Name2-prop-1-enylthiophene-3,4-dicarboxylic acid
PubChem CID175178848
Molecular FormulaC9H8O4S
Molecular Weight212.23 g/mol
Exact Mass212.01
IUPAC Name2-prop-1-enylthiophene-3,4-dicarboxylic acid
SMILESCC=Cc1scc(C(=O)O)c1C(=O)O
InChIInChI=1S/C9H8O4S/c1-2-3-6-7(9(12)13)5(4-14-6)8(10)11/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyCHWMXBYHNXFNHJ-UHFFFAOYSA-N
XLogP2.18
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-Thiophenecarboxylic acid, 5-methyl-
CID 209069
3-Methyl-2-thenoic acid
CID 90269
4,5-Dimethylthiophene-2-carboxylic acid
CID 2769634
4-Methylthiophene-2-carboxylic acid
CID 2794584
Thiophene-2,3-dicarboxylic acid
CID 255852
4-Ethyl-5-methylthiophene-2-carboxylic acid
CID 2512481
4-Ethylthiophene-2-carboxylic acid
CID 18938079
2-Methylthiophene-3-carboxylic acid
CID 4625409
3-Formylthiophene-2-carboxylic acid
CID 12280051
Thiophene-2,4-dicarboxylic acid
CID 255851
3-Methyl-5-(methylthio)-4-vinylthiophene-2-carboxylic acid
CID 2778783
5-Ethylthiophene-3-carboxylic acid
CID 3561548

Frequently Asked Questions

What is the IUPAC name of 2-prop-1-enylthiophene-3,4-dicarboxylic acid?
The IUPAC name of 2-prop-1-enylthiophene-3,4-dicarboxylic acid (CID 175178848) is 2-prop-1-enylthiophene-3,4-dicarboxylic acid.
What is the SMILES notation for 2-prop-1-enylthiophene-3,4-dicarboxylic acid?
The canonical SMILES for 2-prop-1-enylthiophene-3,4-dicarboxylic acid is CC=Cc1scc(C(=O)O)c1C(=O)O.
What is the InChIKey of 2-prop-1-enylthiophene-3,4-dicarboxylic acid?
The InChIKey is CHWMXBYHNXFNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4S/c1-2-3-6-7(9(12)13)5(4-14-6)8(10)11/h2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-prop-1-enylthiophene-3,4-dicarboxylic acid?
2-prop-1-enylthiophene-3,4-dicarboxylic acid has a molecular weight of 212.23 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-enylthiophene-3,4-dicarboxylic acid is sourced from PubChem (CID 175178848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).