3-(2-methoxy-2-oxoethyl)sulfanylthiophene-2-carboxylic acid

C8H8O4S2 — CID 2765063

IUPAC3-(2-methoxy-2-oxoethyl)sulfanylthiophene-2-carboxylic acid
SMILESCOC(=O)CSc1ccsc1C(=O)O
InChIInChI=1S/C8H8O4S2/c1-12-6(9)4-14-5-2-3-13-7(5)8(10)11/h2-3H,4H2,1H3,(H,10,11)
InChIKeyKZWRGFMRINRZOC-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.71
Rot. Bonds4

About 3-(2-methoxy-2-oxoethyl)sulfanylthiophene-2-carboxylic acid

3-(2-methoxy-2-oxoethyl)sulfanylthiophene-2-carboxylic acid (PubChem CID 2765063) has the molecular formula C8H8O4S2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(2-methoxy-2-oxoethyl)sulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-methoxy-2-oxoethyl)sulfanylthiophene-2-carboxylic acid
PubChem CID2765063
Molecular FormulaC8H8O4S2
Molecular Weight232.28 g/mol
Exact Mass231.99
IUPAC Name3-(2-methoxy-2-oxoethyl)sulfanylthiophene-2-carboxylic acid
SMILESCOC(=O)CSc1ccsc1C(=O)O
InChIInChI=1S/C8H8O4S2/c1-12-6(9)4-14-5-2-3-13-7(5)8(10)11/h2-3H,4H2,1H3,(H,10,11)
InChIKeyKZWRGFMRINRZOC-UHFFFAOYSA-N
XLogP1.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-2-oxoethyl)sulfanylthiophene-2-carboxylic acid?
The IUPAC name of 3-(2-methoxy-2-oxoethyl)sulfanylthiophene-2-carboxylic acid (CID 2765063) is 3-(2-methoxy-2-oxoethyl)sulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2-methoxy-2-oxoethyl)sulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(2-methoxy-2-oxoethyl)sulfanylthiophene-2-carboxylic acid is COC(=O)CSc1ccsc1C(=O)O.
What is the InChIKey of 3-(2-methoxy-2-oxoethyl)sulfanylthiophene-2-carboxylic acid?
The InChIKey is KZWRGFMRINRZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4S2/c1-12-6(9)4-14-5-2-3-13-7(5)8(10)11/h2-3H,4H2,1H3,(H,10,11).
What are the key properties of 3-(2-methoxy-2-oxoethyl)sulfanylthiophene-2-carboxylic acid?
3-(2-methoxy-2-oxoethyl)sulfanylthiophene-2-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-2-oxoethyl)sulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 2765063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).