2-methyl-3-thiophen-2-yloxirane-2-carboxylic acid

C8H8O3S — CID 123672356

IUPAC2-methyl-3-thiophen-2-yloxirane-2-carboxylic acid
SMILESCC1(C(=O)O)OC1c1cccs1
InChIInChI=1S/C8H8O3S/c1-8(7(9)10)6(11-8)5-3-2-4-12-5/h2-4,6H,1H3,(H,9,10)
InChIKeyRREMISBWSFNDNL-UHFFFAOYSA-N
MW184.22 g/mol
LogP1.66
Rot. Bonds2

About 2-methyl-3-thiophen-2-yloxirane-2-carboxylic acid

2-methyl-3-thiophen-2-yloxirane-2-carboxylic acid (PubChem CID 123672356) has the molecular formula C8H8O3S and a molecular weight of 184.22 g/mol. Its IUPAC name is 2-methyl-3-thiophen-2-yloxirane-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-thiophen-2-yloxirane-2-carboxylic acid
PubChem CID123672356
Molecular FormulaC8H8O3S
Molecular Weight184.22 g/mol
Exact Mass184.02
IUPAC Name2-methyl-3-thiophen-2-yloxirane-2-carboxylic acid
SMILESCC1(C(=O)O)OC1c1cccs1
InChIInChI=1S/C8H8O3S/c1-8(7(9)10)6(11-8)5-3-2-4-12-5/h2-4,6H,1H3,(H,9,10)
InChIKeyRREMISBWSFNDNL-UHFFFAOYSA-N
XLogP1.66
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,4R,5S)-4-methyl-2,5-dithiophen-2-yl-1,3-dioxolane-4-carboxylate
CID 24806511
ethyl (2R,4S,5S)-4-methyl-2,5-dithiophen-2-yl-1,3-dioxolane-4-carboxylate
CID 135069862
2-thiophen-2-ylcyclopropane-1,1-dicarboxylic acid
CID 134811466
dimethyl (2S,5R)-5-phenyl-2-thiophen-2-yloxolane-3,3-dicarboxylate
CID 11537523
(3aS,4S,6S,6aR)-2,2-dimethyl-6-thiophen-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 176778172
1-[(3R)-5-methyl-3-thiophen-2-yl-2,3-dihydrofuran-4-yl]ethanone
CID 125480207
2,2-dimethyl-5-thiophen-2-yl-1,3-oxazolidine
CID 19930546
(3R,4R)-3-hydroxy-3-methyl-4-thiophen-2-ylazetidin-2-one
CID 10749971
(2R,3S)-2-methyl-3-phenyloxirane-2-carboxamide
CID 11240789
4-benzoyl-2-methyl-3-(4-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 70864326
sodium 3-thiophen-2-yloxirane-2-carboxylate
CID 23697235
(5R,6S,7S)-6-acetyl-5-hydroxy-5-methyl-7-thiophen-2-yl-6,7-dihydro-1-benzofuran-4-one
CID 132536535

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-thiophen-2-yloxirane-2-carboxylic acid?
The IUPAC name of 2-methyl-3-thiophen-2-yloxirane-2-carboxylic acid (CID 123672356) is 2-methyl-3-thiophen-2-yloxirane-2-carboxylic acid.
What is the SMILES notation for 2-methyl-3-thiophen-2-yloxirane-2-carboxylic acid?
The canonical SMILES for 2-methyl-3-thiophen-2-yloxirane-2-carboxylic acid is CC1(C(=O)O)OC1c1cccs1.
What is the InChIKey of 2-methyl-3-thiophen-2-yloxirane-2-carboxylic acid?
The InChIKey is RREMISBWSFNDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S/c1-8(7(9)10)6(11-8)5-3-2-4-12-5/h2-4,6H,1H3,(H,9,10).
What are the key properties of 2-methyl-3-thiophen-2-yloxirane-2-carboxylic acid?
2-methyl-3-thiophen-2-yloxirane-2-carboxylic acid has a molecular weight of 184.22 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-thiophen-2-yloxirane-2-carboxylic acid is sourced from PubChem (CID 123672356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).