methyl 1,1,4-trioxothiane-3-carboxylate

C7H10O5S — CID 3271552

IUPACmethyl 1,1,4-trioxothiane-3-carboxylate
SMILESCOC(=O)C1CS(=O)(=O)CCC1=O
InChIInChI=1S/C7H10O5S/c1-12-7(9)5-4-13(10,11)3-2-6(5)8/h5H,2-4H2,1H3
InChIKeyPEAMFEKPZHQAII-UHFFFAOYSA-N
MW206.22 g/mol
LogP-0.84
Rot. Bonds1

About methyl 1,1,4-trioxothiane-3-carboxylate

methyl 1,1,4-trioxothiane-3-carboxylate (PubChem CID 3271552) has the molecular formula C7H10O5S and a molecular weight of 206.22 g/mol. Its IUPAC name is methyl 1,1,4-trioxothiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,1,4-trioxothiane-3-carboxylate
PubChem CID3271552
Molecular FormulaC7H10O5S
Molecular Weight206.22 g/mol
Exact Mass206.02
IUPAC Namemethyl 1,1,4-trioxothiane-3-carboxylate
SMILESCOC(=O)C1CS(=O)(=O)CCC1=O
InChIInChI=1S/C7H10O5S/c1-12-7(9)5-4-13(10,11)3-2-6(5)8/h5H,2-4H2,1H3
InChIKeyPEAMFEKPZHQAII-UHFFFAOYSA-N
XLogP-0.84
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 5-0.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,1,4-trioxothiane-3-carboxylate?
The IUPAC name of methyl 1,1,4-trioxothiane-3-carboxylate (CID 3271552) is methyl 1,1,4-trioxothiane-3-carboxylate.
What is the SMILES notation for methyl 1,1,4-trioxothiane-3-carboxylate?
The canonical SMILES for methyl 1,1,4-trioxothiane-3-carboxylate is COC(=O)C1CS(=O)(=O)CCC1=O.
What is the InChIKey of methyl 1,1,4-trioxothiane-3-carboxylate?
The InChIKey is PEAMFEKPZHQAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5S/c1-12-7(9)5-4-13(10,11)3-2-6(5)8/h5H,2-4H2,1H3.
What are the key properties of methyl 1,1,4-trioxothiane-3-carboxylate?
methyl 1,1,4-trioxothiane-3-carboxylate has a molecular weight of 206.22 g/mol, XLogP of -0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1,4-trioxothiane-3-carboxylate is sourced from PubChem (CID 3271552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).