methyl 3-(2-methoxyethyl)-4-oxothiane-3-carboxylate

C10H16O4S — CID 21276494

IUPACmethyl 3-(2-methoxyethyl)-4-oxothiane-3-carboxylate
SMILESCOCCC1(C(=O)OC)CSCCC1=O
InChIInChI=1S/C10H16O4S/c1-13-5-4-10(9(12)14-2)7-15-6-3-8(10)11/h3-7H2,1-2H3
InChIKeySPHZBKUCRPQPON-UHFFFAOYSA-N
MW232.30 g/mol
LogP0.89
Rot. Bonds4

About methyl 3-(2-methoxyethyl)-4-oxothiane-3-carboxylate

methyl 3-(2-methoxyethyl)-4-oxothiane-3-carboxylate (PubChem CID 21276494) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is methyl 3-(2-methoxyethyl)-4-oxothiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methoxyethyl)-4-oxothiane-3-carboxylate
PubChem CID21276494
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Namemethyl 3-(2-methoxyethyl)-4-oxothiane-3-carboxylate
SMILESCOCCC1(C(=O)OC)CSCCC1=O
InChIInChI=1S/C10H16O4S/c1-13-5-4-10(9(12)14-2)7-15-6-3-8(10)11/h3-7H2,1-2H3
InChIKeySPHZBKUCRPQPON-UHFFFAOYSA-N
XLogP0.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 50.89
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 3-(2-methoxyethyl)-4-oxothiane-3-carboxylate?
The IUPAC name of methyl 3-(2-methoxyethyl)-4-oxothiane-3-carboxylate (CID 21276494) is methyl 3-(2-methoxyethyl)-4-oxothiane-3-carboxylate.
What is the SMILES notation for methyl 3-(2-methoxyethyl)-4-oxothiane-3-carboxylate?
The canonical SMILES for methyl 3-(2-methoxyethyl)-4-oxothiane-3-carboxylate is COCCC1(C(=O)OC)CSCCC1=O.
What is the InChIKey of methyl 3-(2-methoxyethyl)-4-oxothiane-3-carboxylate?
The InChIKey is SPHZBKUCRPQPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c1-13-5-4-10(9(12)14-2)7-15-6-3-8(10)11/h3-7H2,1-2H3.
What are the key properties of methyl 3-(2-methoxyethyl)-4-oxothiane-3-carboxylate?
methyl 3-(2-methoxyethyl)-4-oxothiane-3-carboxylate has a molecular weight of 232.30 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methoxyethyl)-4-oxothiane-3-carboxylate is sourced from PubChem (CID 21276494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).