ethylsulfanylcarbonyloxymethyl oxane-4-carboxylate

C10H16O5S — CID 86601879

IUPACethylsulfanylcarbonyloxymethyl oxane-4-carboxylate
SMILESCCSC(=O)OCOC(=O)C1CCOCC1
InChIInChI=1S/C10H16O5S/c1-2-16-10(12)15-7-14-9(11)8-3-5-13-6-4-8/h8H,2-7H2,1H3
InChIKeySHXKSKSXUPDSHG-UHFFFAOYSA-N
MW248.30 g/mol
LogP1.80
Rot. Bonds4

About ethylsulfanylcarbonyloxymethyl oxane-4-carboxylate

ethylsulfanylcarbonyloxymethyl oxane-4-carboxylate (PubChem CID 86601879) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is ethylsulfanylcarbonyloxymethyl oxane-4-carboxylate.

Molecular Properties

Compound Nameethylsulfanylcarbonyloxymethyl oxane-4-carboxylate
PubChem CID86601879
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC Nameethylsulfanylcarbonyloxymethyl oxane-4-carboxylate
SMILESCCSC(=O)OCOC(=O)C1CCOCC1
InChIInChI=1S/C10H16O5S/c1-2-16-10(12)15-7-14-9(11)8-3-5-13-6-4-8/h8H,2-7H2,1H3
InChIKeySHXKSKSXUPDSHG-UHFFFAOYSA-N
XLogP1.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethylsulfanylcarbonyloxymethyl oxane-4-carboxylate?
The IUPAC name of ethylsulfanylcarbonyloxymethyl oxane-4-carboxylate (CID 86601879) is ethylsulfanylcarbonyloxymethyl oxane-4-carboxylate.
What is the SMILES notation for ethylsulfanylcarbonyloxymethyl oxane-4-carboxylate?
The canonical SMILES for ethylsulfanylcarbonyloxymethyl oxane-4-carboxylate is CCSC(=O)OCOC(=O)C1CCOCC1.
What is the InChIKey of ethylsulfanylcarbonyloxymethyl oxane-4-carboxylate?
The InChIKey is SHXKSKSXUPDSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5S/c1-2-16-10(12)15-7-14-9(11)8-3-5-13-6-4-8/h8H,2-7H2,1H3.
What are the key properties of ethylsulfanylcarbonyloxymethyl oxane-4-carboxylate?
ethylsulfanylcarbonyloxymethyl oxane-4-carboxylate has a molecular weight of 248.30 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethylsulfanylcarbonyloxymethyl oxane-4-carboxylate is sourced from PubChem (CID 86601879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).