sodium 2-ethyl-3-methyl-3-thiophen-2-yloxirane-2-carboxylate

C10H11NaO3S — CID 25104020

IUPACsodium 2-ethyl-3-methyl-3-thiophen-2-yloxirane-2-carboxylate
SMILESCCC1(C(=O)[O-])OC1(C)c1cccs1.[Na+]
InChIInChI=1S/C10H12O3S.Na/c1-3-10(8(11)12)9(2,13-10)7-5-4-6-14-7;/h4-6H,3H2,1-2H3,(H,11,12);/q;+1/p-1
InChIKeyRNYQNIMHNYCYKF-UHFFFAOYSA-M
MW234.25 g/mol
LogP-2.10
Rot. Bonds3

About sodium 2-ethyl-3-methyl-3-thiophen-2-yloxirane-2-carboxylate

sodium 2-ethyl-3-methyl-3-thiophen-2-yloxirane-2-carboxylate (PubChem CID 25104020) has the molecular formula C10H11NaO3S and a molecular weight of 234.25 g/mol. Its IUPAC name is sodium 2-ethyl-3-methyl-3-thiophen-2-yloxirane-2-carboxylate.

Molecular Properties

Compound Namesodium 2-ethyl-3-methyl-3-thiophen-2-yloxirane-2-carboxylate
PubChem CID25104020
Molecular FormulaC10H11NaO3S
Molecular Weight234.25 g/mol
Exact Mass234.03
IUPAC Namesodium 2-ethyl-3-methyl-3-thiophen-2-yloxirane-2-carboxylate
SMILESCCC1(C(=O)[O-])OC1(C)c1cccs1.[Na+]
InChIInChI=1S/C10H12O3S.Na/c1-3-10(8(11)12)9(2,13-10)7-5-4-6-14-7;/h4-6H,3H2,1-2H3,(H,11,12);/q;+1/p-1
InChIKeyRNYQNIMHNYCYKF-UHFFFAOYSA-M
XLogP-2.10
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-2.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 sodium 2-ethyl-3-methyl-3-thiophen-2-yloxirane-2-carboxylate?
The IUPAC name of sodium 2-ethyl-3-methyl-3-thiophen-2-yloxirane-2-carboxylate (CID 25104020) is sodium 2-ethyl-3-methyl-3-thiophen-2-yloxirane-2-carboxylate.
What is the SMILES notation for sodium 2-ethyl-3-methyl-3-thiophen-2-yloxirane-2-carboxylate?
The canonical SMILES for sodium 2-ethyl-3-methyl-3-thiophen-2-yloxirane-2-carboxylate is CCC1(C(=O)[O-])OC1(C)c1cccs1.[Na+].
What is the InChIKey of sodium 2-ethyl-3-methyl-3-thiophen-2-yloxirane-2-carboxylate?
The InChIKey is RNYQNIMHNYCYKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O3S.Na/c1-3-10(8(11)12)9(2,13-10)7-5-4-6-14-7;/h4-6H,3H2,1-2H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 2-ethyl-3-methyl-3-thiophen-2-yloxirane-2-carboxylate?
sodium 2-ethyl-3-methyl-3-thiophen-2-yloxirane-2-carboxylate has a molecular weight of 234.25 g/mol, XLogP of -2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-ethyl-3-methyl-3-thiophen-2-yloxirane-2-carboxylate is sourced from PubChem (CID 25104020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).