ethyl (2S,3S)-3-thiophen-2-yloxirane-2-carboxylate

C9H10O3S — CID 10997967

IUPACethyl (2S,3S)-3-thiophen-2-yloxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1c1cccs1
InChIInChI=1S/C9H10O3S/c1-2-11-9(10)8-7(12-8)6-4-3-5-13-6/h3-5,7-8H,2H2,1H3/t7-,8+/m1/s1
InChIKeyJGYCULMWHSWTMZ-SFYZADRCSA-N
MW198.24 g/mol
LogP1.75
Rot. Bonds3

About ethyl (2S,3S)-3-thiophen-2-yloxirane-2-carboxylate

ethyl (2S,3S)-3-thiophen-2-yloxirane-2-carboxylate (PubChem CID 10997967) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is ethyl (2S,3S)-3-thiophen-2-yloxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-thiophen-2-yloxirane-2-carboxylate
PubChem CID10997967
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Nameethyl (2S,3S)-3-thiophen-2-yloxirane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@@H]1c1cccs1
InChIInChI=1S/C9H10O3S/c1-2-11-9(10)8-7(12-8)6-4-3-5-13-6/h3-5,7-8H,2H2,1H3/t7-,8+/m1/s1
InChIKeyJGYCULMWHSWTMZ-SFYZADRCSA-N
XLogP1.75
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.75
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 ethyl (2S,3S)-3-thiophen-2-yloxirane-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-thiophen-2-yloxirane-2-carboxylate (CID 10997967) is ethyl (2S,3S)-3-thiophen-2-yloxirane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-thiophen-2-yloxirane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-thiophen-2-yloxirane-2-carboxylate is CCOC(=O)[C@H]1O[C@@H]1c1cccs1.
What is the InChIKey of ethyl (2S,3S)-3-thiophen-2-yloxirane-2-carboxylate?
The InChIKey is JGYCULMWHSWTMZ-SFYZADRCSA-N. The full InChI is InChI=1S/C9H10O3S/c1-2-11-9(10)8-7(12-8)6-4-3-5-13-6/h3-5,7-8H,2H2,1H3/t7-,8+/m1/s1.
What are the key properties of ethyl (2S,3S)-3-thiophen-2-yloxirane-2-carboxylate?
ethyl (2S,3S)-3-thiophen-2-yloxirane-2-carboxylate has a molecular weight of 198.24 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-thiophen-2-yloxirane-2-carboxylate is sourced from PubChem (CID 10997967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).