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

C7H6O3S — CID 11041591

IUPAC3-thiophen-2-yloxirane-2-carboxylic acid
SMILESO=C(O)C1OC1c1cccs1
InChIInChI=1S/C7H6O3S/c8-7(9)6-5(10-6)4-2-1-3-11-4/h1-3,5-6H,(H,8,9)
InChIKeyOWRUTJPBJWPUKI-UHFFFAOYSA-N
MW170.19 g/mol
LogP1.27
Rot. Bonds2

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

3-thiophen-2-yloxirane-2-carboxylic acid (PubChem CID 11041591) has the molecular formula C7H6O3S and a molecular weight of 170.19 g/mol. Its IUPAC name is 3-thiophen-2-yloxirane-2-carboxylic acid.

Molecular Properties

Compound Name3-thiophen-2-yloxirane-2-carboxylic acid
PubChem CID11041591
Molecular FormulaC7H6O3S
Molecular Weight170.19 g/mol
Exact Mass170.00
IUPAC Name3-thiophen-2-yloxirane-2-carboxylic acid
SMILESO=C(O)C1OC1c1cccs1
InChIInChI=1S/C7H6O3S/c8-7(9)6-5(10-6)4-2-1-3-11-4/h1-3,5-6H,(H,8,9)
InChIKeyOWRUTJPBJWPUKI-UHFFFAOYSA-N
XLogP1.27
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 51.27
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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Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-yloxirane-2-carboxylic acid?
The IUPAC name of 3-thiophen-2-yloxirane-2-carboxylic acid (CID 11041591) is 3-thiophen-2-yloxirane-2-carboxylic acid.
What is the SMILES notation for 3-thiophen-2-yloxirane-2-carboxylic acid?
The canonical SMILES for 3-thiophen-2-yloxirane-2-carboxylic acid is O=C(O)C1OC1c1cccs1.
What is the InChIKey of 3-thiophen-2-yloxirane-2-carboxylic acid?
The InChIKey is OWRUTJPBJWPUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3S/c8-7(9)6-5(10-6)4-2-1-3-11-4/h1-3,5-6H,(H,8,9).
What are the key properties of 3-thiophen-2-yloxirane-2-carboxylic acid?
3-thiophen-2-yloxirane-2-carboxylic acid has a molecular weight of 170.19 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-yloxirane-2-carboxylic acid is sourced from PubChem (CID 11041591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).