ethyl 5-iodo-1,3-oxathiolane-2-carboxylate

C6H9IO3S — CID 22607109

IUPACethyl 5-iodo-1,3-oxathiolane-2-carboxylate
SMILESCCOC(=O)C1OC(I)CS1
InChIInChI=1S/C6H9IO3S/c1-2-9-5(8)6-10-4(7)3-11-6/h4,6H,2-3H2,1H3
InChIKeyGTCGWWGWLRXQSC-UHFFFAOYSA-N
MW288.11 g/mol
LogP1.40
Rot. Bonds2

About ethyl 5-iodo-1,3-oxathiolane-2-carboxylate

ethyl 5-iodo-1,3-oxathiolane-2-carboxylate (PubChem CID 22607109) has the molecular formula C6H9IO3S and a molecular weight of 288.11 g/mol. Its IUPAC name is ethyl 5-iodo-1,3-oxathiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-iodo-1,3-oxathiolane-2-carboxylate
PubChem CID22607109
Molecular FormulaC6H9IO3S
Molecular Weight288.11 g/mol
Exact Mass287.93
IUPAC Nameethyl 5-iodo-1,3-oxathiolane-2-carboxylate
SMILESCCOC(=O)C1OC(I)CS1
InChIInChI=1S/C6H9IO3S/c1-2-9-5(8)6-10-4(7)3-11-6/h4,6H,2-3H2,1H3
InChIKeyGTCGWWGWLRXQSC-UHFFFAOYSA-N
XLogP1.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.11
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-iodo-1,3-oxathiolane-2-carboxylate?
The IUPAC name of ethyl 5-iodo-1,3-oxathiolane-2-carboxylate (CID 22607109) is ethyl 5-iodo-1,3-oxathiolane-2-carboxylate.
What is the SMILES notation for ethyl 5-iodo-1,3-oxathiolane-2-carboxylate?
The canonical SMILES for ethyl 5-iodo-1,3-oxathiolane-2-carboxylate is CCOC(=O)C1OC(I)CS1.
What is the InChIKey of ethyl 5-iodo-1,3-oxathiolane-2-carboxylate?
The InChIKey is GTCGWWGWLRXQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9IO3S/c1-2-9-5(8)6-10-4(7)3-11-6/h4,6H,2-3H2,1H3.
What are the key properties of ethyl 5-iodo-1,3-oxathiolane-2-carboxylate?
ethyl 5-iodo-1,3-oxathiolane-2-carboxylate has a molecular weight of 288.11 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-iodo-1,3-oxathiolane-2-carboxylate is sourced from PubChem (CID 22607109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).