3-(thiophen-2-ylmethoxycarbonyl)oxirane-2-carboxylic acid

C9H8O5S — CID 13174300

IUPAC3-(thiophen-2-ylmethoxycarbonyl)oxirane-2-carboxylic acid
SMILESO=C(O)C1OC1C(=O)OCc1cccs1
InChIInChI=1S/C9H8O5S/c10-8(11)6-7(14-6)9(12)13-4-5-2-1-3-15-5/h1-3,6-7H,4H2,(H,10,11)
InChIKeyWYAXQZRJEBRZKX-UHFFFAOYSA-N
MW228.22 g/mol
LogP0.64
Rot. Bonds4

About 3-(thiophen-2-ylmethoxycarbonyl)oxirane-2-carboxylic acid

3-(thiophen-2-ylmethoxycarbonyl)oxirane-2-carboxylic acid (PubChem CID 13174300) has the molecular formula C9H8O5S and a molecular weight of 228.22 g/mol. Its IUPAC name is 3-(thiophen-2-ylmethoxycarbonyl)oxirane-2-carboxylic acid.

Molecular Properties

Compound Name3-(thiophen-2-ylmethoxycarbonyl)oxirane-2-carboxylic acid
PubChem CID13174300
Molecular FormulaC9H8O5S
Molecular Weight228.22 g/mol
Exact Mass228.01
IUPAC Name3-(thiophen-2-ylmethoxycarbonyl)oxirane-2-carboxylic acid
SMILESO=C(O)C1OC1C(=O)OCc1cccs1
InChIInChI=1S/C9H8O5S/c10-8(11)6-7(14-6)9(12)13-4-5-2-1-3-15-5/h1-3,6-7H,4H2,(H,10,11)
InChIKeyWYAXQZRJEBRZKX-UHFFFAOYSA-N
XLogP0.64
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-amino-3-(thiophen-2-ylmethoxy)butanedioic acid
CID 145957754
2,3-Bis(thiophene-2-carbonyloxy)butanedioic acid
CID 44347645
(2R,3R)-2,3-bis(thiophene-2-carbonyloxy)butanedioic acid
CID 493813
2-(2,2,2-Trifluoro-1-thiophen-2-ylethoxy)butanoic acid
CID 20571159
2-Oxo-4-(thiophene-2-carbonyloxy)butanoic acid
CID 122197592
methyl (2S,3S)-2,3-diacetyloxy-3-thiophen-2-ylpropanoate
CID 102481269
4,4,4-Trifluoro-3-(thiophen-2-ylmethoxy)butanoic acid
CID 63075388
ethyl (2S,3S)-3-thiophen-2-yloxirane-2-carboxylate
CID 10997967
3-Thiophen-2-yloxirane-2-carboxylic acid
CID 11041591
Bis(thiophen-2-ylmethyl) oxirane-2,3-dicarboxylate
CID 13174265
2-Thiophen-2-yloxirane-2-carboxylic acid
CID 18380222
4,4-Dimethyl-2-(thiophen-2-ylmethoxy)pentanoic acid
CID 21899824

Frequently Asked Questions

What is the IUPAC name of 3-(thiophen-2-ylmethoxycarbonyl)oxirane-2-carboxylic acid?
The IUPAC name of 3-(thiophen-2-ylmethoxycarbonyl)oxirane-2-carboxylic acid (CID 13174300) is 3-(thiophen-2-ylmethoxycarbonyl)oxirane-2-carboxylic acid.
What is the SMILES notation for 3-(thiophen-2-ylmethoxycarbonyl)oxirane-2-carboxylic acid?
The canonical SMILES for 3-(thiophen-2-ylmethoxycarbonyl)oxirane-2-carboxylic acid is O=C(O)C1OC1C(=O)OCc1cccs1.
What is the InChIKey of 3-(thiophen-2-ylmethoxycarbonyl)oxirane-2-carboxylic acid?
The InChIKey is WYAXQZRJEBRZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5S/c10-8(11)6-7(14-6)9(12)13-4-5-2-1-3-15-5/h1-3,6-7H,4H2,(H,10,11).
What are the key properties of 3-(thiophen-2-ylmethoxycarbonyl)oxirane-2-carboxylic acid?
3-(thiophen-2-ylmethoxycarbonyl)oxirane-2-carboxylic acid has a molecular weight of 228.22 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiophen-2-ylmethoxycarbonyl)oxirane-2-carboxylic acid is sourced from PubChem (CID 13174300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).