5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylic acid

C7H8O4S — CID 71414332

IUPAC5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylic acid
SMILESCOC(=O)C1=CCC(C(=O)O)S1
InChIInChI=1S/C7H8O4S/c1-11-7(10)5-3-2-4(12-5)6(8)9/h3-4H,2H2,1H3,(H,8,9)
InChIKeyMPJJSAHQEDXOIJ-UHFFFAOYSA-N
MW188.20 g/mol
LogP0.63
Rot. Bonds2

About 5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylic acid

5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylic acid (PubChem CID 71414332) has the molecular formula C7H8O4S and a molecular weight of 188.20 g/mol. Its IUPAC name is 5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylic acid
PubChem CID71414332
Molecular FormulaC7H8O4S
Molecular Weight188.20 g/mol
Exact Mass188.01
IUPAC Name5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylic acid
SMILESCOC(=O)C1=CCC(C(=O)O)S1
InChIInChI=1S/C7H8O4S/c1-11-7(10)5-3-2-4(12-5)6(8)9/h3-4H,2H2,1H3,(H,8,9)
InChIKeyMPJJSAHQEDXOIJ-UHFFFAOYSA-N
XLogP0.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Dimethyl 2,3-dihydrothiophene-2,5-dicarboxylate
CID 23266283
2,3-Dihydrothiophene-2,5-dicarboxylic acid
CID 21644795
5-(Methoxymethyl)-2,3-dihydrothiophene-2-carboxylic acid
CID 69925717
Methyl 2,3-dihydrothiophene-5-carboxylate
CID 69952744
Ethyl 2-(hydroxymethyl)-2,3-dihydrothiophene-5-carboxylate
CID 70647872
Methyl 2-(2-hydroxyethyl)-2,3-dihydrothiophene-5-carboxylate
CID 89082289
Methyl 2-methyl-2,5-dihydrothiophene-3-carboxylate
CID 141155495
Diethyl 2,3-dihydrothiophene-2,5-dicarboxylate
CID 175741800
5-(Methoxycarbonyl)-2,3-dihydrothiophene-2-carboxylate
CID 71414331

Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylic acid?
The IUPAC name of 5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylic acid (CID 71414332) is 5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylic acid.
What is the SMILES notation for 5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylic acid?
The canonical SMILES for 5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylic acid is COC(=O)C1=CCC(C(=O)O)S1.
What is the InChIKey of 5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylic acid?
The InChIKey is MPJJSAHQEDXOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4S/c1-11-7(10)5-3-2-4(12-5)6(8)9/h3-4H,2H2,1H3,(H,8,9).
What are the key properties of 5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylic acid?
5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylic acid has a molecular weight of 188.20 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylic acid is sourced from PubChem (CID 71414332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).