methyl 1,4-dioxothiane-3-carboxylate

C7H10O4S — CID 13253174

IUPACmethyl 1,4-dioxothiane-3-carboxylate
SMILESCOC(=O)C1CS(=O)CCC1=O
InChIInChI=1S/C7H10O4S/c1-11-7(9)5-4-12(10)3-2-6(5)8/h5H,2-4H2,1H3
InChIKeyFRWNUYAUGUODEF-UHFFFAOYSA-N
MW190.22 g/mol
LogP-0.50
Rot. Bonds1

About methyl 1,4-dioxothiane-3-carboxylate

methyl 1,4-dioxothiane-3-carboxylate (PubChem CID 13253174) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is methyl 1,4-dioxothiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,4-dioxothiane-3-carboxylate
PubChem CID13253174
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Namemethyl 1,4-dioxothiane-3-carboxylate
SMILESCOC(=O)C1CS(=O)CCC1=O
InChIInChI=1S/C7H10O4S/c1-11-7(9)5-4-12(10)3-2-6(5)8/h5H,2-4H2,1H3
InChIKeyFRWNUYAUGUODEF-UHFFFAOYSA-N
XLogP-0.50
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1,4-dioxothiane-3-carboxylate?
The IUPAC name of methyl 1,4-dioxothiane-3-carboxylate (CID 13253174) is methyl 1,4-dioxothiane-3-carboxylate.
What is the SMILES notation for methyl 1,4-dioxothiane-3-carboxylate?
The canonical SMILES for methyl 1,4-dioxothiane-3-carboxylate is COC(=O)C1CS(=O)CCC1=O.
What is the InChIKey of methyl 1,4-dioxothiane-3-carboxylate?
The InChIKey is FRWNUYAUGUODEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S/c1-11-7(9)5-4-12(10)3-2-6(5)8/h5H,2-4H2,1H3.
What are the key properties of methyl 1,4-dioxothiane-3-carboxylate?
methyl 1,4-dioxothiane-3-carboxylate has a molecular weight of 190.22 g/mol, XLogP of -0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4-dioxothiane-3-carboxylate is sourced from PubChem (CID 13253174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).