ethyl 5-methyl-2,4-dioxothiolane-3-carboxylate

C8H10O4S — CID 13490604

IUPACethyl 5-methyl-2,4-dioxothiolane-3-carboxylate
SMILESCCOC(=O)C1C(=O)SC(C)C1=O
InChIInChI=1S/C8H10O4S/c1-3-12-7(10)5-6(9)4(2)13-8(5)11/h4-5H,3H2,1-2H3
InChIKeyGTLZBFQPQBLLPE-UHFFFAOYSA-N
MW202.23 g/mol
LogP0.40
Rot. Bonds2

About ethyl 5-methyl-2,4-dioxothiolane-3-carboxylate

ethyl 5-methyl-2,4-dioxothiolane-3-carboxylate (PubChem CID 13490604) has the molecular formula C8H10O4S and a molecular weight of 202.23 g/mol. Its IUPAC name is ethyl 5-methyl-2,4-dioxothiolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2,4-dioxothiolane-3-carboxylate
PubChem CID13490604
Molecular FormulaC8H10O4S
Molecular Weight202.23 g/mol
Exact Mass202.03
IUPAC Nameethyl 5-methyl-2,4-dioxothiolane-3-carboxylate
SMILESCCOC(=O)C1C(=O)SC(C)C1=O
InChIInChI=1S/C8H10O4S/c1-3-12-7(10)5-6(9)4(2)13-8(5)11/h4-5H,3H2,1-2H3
InChIKeyGTLZBFQPQBLLPE-UHFFFAOYSA-N
XLogP0.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2,4-dioxothiolane-3-carboxylate?
The IUPAC name of ethyl 5-methyl-2,4-dioxothiolane-3-carboxylate (CID 13490604) is ethyl 5-methyl-2,4-dioxothiolane-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2,4-dioxothiolane-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-2,4-dioxothiolane-3-carboxylate is CCOC(=O)C1C(=O)SC(C)C1=O.
What is the InChIKey of ethyl 5-methyl-2,4-dioxothiolane-3-carboxylate?
The InChIKey is GTLZBFQPQBLLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4S/c1-3-12-7(10)5-6(9)4(2)13-8(5)11/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 5-methyl-2,4-dioxothiolane-3-carboxylate?
ethyl 5-methyl-2,4-dioxothiolane-3-carboxylate has a molecular weight of 202.23 g/mol, XLogP of 0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2,4-dioxothiolane-3-carboxylate is sourced from PubChem (CID 13490604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).