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

C7H6O3S — CID 18380222

IUPAC2-thiophen-2-yloxirane-2-carboxylic acid
SMILESO=C(O)C1(c2cccs2)CO1
InChIInChI=1S/C7H6O3S/c8-6(9)7(4-10-7)5-2-1-3-11-5/h1-3H,4H2,(H,8,9)
InChIKeyBKTOKNAFWVWXNQ-UHFFFAOYSA-N
MW170.19 g/mol
LogP1.06
Rot. Bonds2

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

2-thiophen-2-yloxirane-2-carboxylic acid (PubChem CID 18380222) has the molecular formula C7H6O3S and a molecular weight of 170.19 g/mol. Its IUPAC name is 2-thiophen-2-yloxirane-2-carboxylic acid.

Molecular Properties

Compound Name2-thiophen-2-yloxirane-2-carboxylic acid
PubChem CID18380222
Molecular FormulaC7H6O3S
Molecular Weight170.19 g/mol
Exact Mass170.00
IUPAC Name2-thiophen-2-yloxirane-2-carboxylic acid
SMILESO=C(O)C1(c2cccs2)CO1
InChIInChI=1S/C7H6O3S/c8-6(9)7(4-10-7)5-2-1-3-11-5/h1-3H,4H2,(H,8,9)
InChIKeyBKTOKNAFWVWXNQ-UHFFFAOYSA-N
XLogP1.06
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 ≤ 51.06
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 2-thiophen-2-yloxirane-2-carboxylic acid?
The IUPAC name of 2-thiophen-2-yloxirane-2-carboxylic acid (CID 18380222) is 2-thiophen-2-yloxirane-2-carboxylic acid.
What is the SMILES notation for 2-thiophen-2-yloxirane-2-carboxylic acid?
The canonical SMILES for 2-thiophen-2-yloxirane-2-carboxylic acid is O=C(O)C1(c2cccs2)CO1.
What is the InChIKey of 2-thiophen-2-yloxirane-2-carboxylic acid?
The InChIKey is BKTOKNAFWVWXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3S/c8-6(9)7(4-10-7)5-2-1-3-11-5/h1-3H,4H2,(H,8,9).
What are the key properties of 2-thiophen-2-yloxirane-2-carboxylic acid?
2-thiophen-2-yloxirane-2-carboxylic acid has a molecular weight of 170.19 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-yloxirane-2-carboxylic acid is sourced from PubChem (CID 18380222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).