ethyl 3-benzylsulfanyl-4,5-dioxooxolane-2-carboxylate

C14H14O5S — CID 91219745

IUPACethyl 3-benzylsulfanyl-4,5-dioxooxolane-2-carboxylate
SMILESCCOC(=O)C1OC(=O)C(=O)C1SCc1ccccc1
InChIInChI=1S/C14H14O5S/c1-2-18-14(17)11-12(10(15)13(16)19-11)20-8-9-6-4-3-5-7-9/h3-7,11-12H,2,8H2,1H3
InChIKeyXDUBXVPRQKZXDD-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.35
Rot. Bonds5

About ethyl 3-benzylsulfanyl-4,5-dioxooxolane-2-carboxylate

ethyl 3-benzylsulfanyl-4,5-dioxooxolane-2-carboxylate (PubChem CID 91219745) has the molecular formula C14H14O5S and a molecular weight of 294.33 g/mol. Its IUPAC name is ethyl 3-benzylsulfanyl-4,5-dioxooxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzylsulfanyl-4,5-dioxooxolane-2-carboxylate
PubChem CID91219745
Molecular FormulaC14H14O5S
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Nameethyl 3-benzylsulfanyl-4,5-dioxooxolane-2-carboxylate
SMILESCCOC(=O)C1OC(=O)C(=O)C1SCc1ccccc1
InChIInChI=1S/C14H14O5S/c1-2-18-14(17)11-12(10(15)13(16)19-11)20-8-9-6-4-3-5-7-9/h3-7,11-12H,2,8H2,1H3
InChIKeyXDUBXVPRQKZXDD-UHFFFAOYSA-N
XLogP1.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzylsulfanyl-4,5-dioxooxolane-2-carboxylate?
The IUPAC name of ethyl 3-benzylsulfanyl-4,5-dioxooxolane-2-carboxylate (CID 91219745) is ethyl 3-benzylsulfanyl-4,5-dioxooxolane-2-carboxylate.
What is the SMILES notation for ethyl 3-benzylsulfanyl-4,5-dioxooxolane-2-carboxylate?
The canonical SMILES for ethyl 3-benzylsulfanyl-4,5-dioxooxolane-2-carboxylate is CCOC(=O)C1OC(=O)C(=O)C1SCc1ccccc1.
What is the InChIKey of ethyl 3-benzylsulfanyl-4,5-dioxooxolane-2-carboxylate?
The InChIKey is XDUBXVPRQKZXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5S/c1-2-18-14(17)11-12(10(15)13(16)19-11)20-8-9-6-4-3-5-7-9/h3-7,11-12H,2,8H2,1H3.
What are the key properties of ethyl 3-benzylsulfanyl-4,5-dioxooxolane-2-carboxylate?
ethyl 3-benzylsulfanyl-4,5-dioxooxolane-2-carboxylate has a molecular weight of 294.33 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzylsulfanyl-4,5-dioxooxolane-2-carboxylate is sourced from PubChem (CID 91219745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).