prop-2-enyl 2-methyl-4-oxothiane-3-carboxylate

C10H14O3S — CID 131850473

IUPACprop-2-enyl 2-methyl-4-oxothiane-3-carboxylate
SMILESC=CCOC(=O)C1C(=O)CCSC1C
InChIInChI=1S/C10H14O3S/c1-3-5-13-10(12)9-7(2)14-6-4-8(9)11/h3,7,9H,1,4-6H2,2H3
InChIKeyGPNBKMQUQWRSAL-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.43
Rot. Bonds3

About prop-2-enyl 2-methyl-4-oxothiane-3-carboxylate

prop-2-enyl 2-methyl-4-oxothiane-3-carboxylate (PubChem CID 131850473) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is prop-2-enyl 2-methyl-4-oxothiane-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-methyl-4-oxothiane-3-carboxylate
PubChem CID131850473
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Nameprop-2-enyl 2-methyl-4-oxothiane-3-carboxylate
SMILESC=CCOC(=O)C1C(=O)CCSC1C
InChIInChI=1S/C10H14O3S/c1-3-5-13-10(12)9-7(2)14-6-4-8(9)11/h3,7,9H,1,4-6H2,2H3
InChIKeyGPNBKMQUQWRSAL-UHFFFAOYSA-N
XLogP1.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-methyl-4-oxothiane-3-carboxylate?
The IUPAC name of prop-2-enyl 2-methyl-4-oxothiane-3-carboxylate (CID 131850473) is prop-2-enyl 2-methyl-4-oxothiane-3-carboxylate.
What is the SMILES notation for prop-2-enyl 2-methyl-4-oxothiane-3-carboxylate?
The canonical SMILES for prop-2-enyl 2-methyl-4-oxothiane-3-carboxylate is C=CCOC(=O)C1C(=O)CCSC1C.
What is the InChIKey of prop-2-enyl 2-methyl-4-oxothiane-3-carboxylate?
The InChIKey is GPNBKMQUQWRSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-3-5-13-10(12)9-7(2)14-6-4-8(9)11/h3,7,9H,1,4-6H2,2H3.
What are the key properties of prop-2-enyl 2-methyl-4-oxothiane-3-carboxylate?
prop-2-enyl 2-methyl-4-oxothiane-3-carboxylate has a molecular weight of 214.29 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-methyl-4-oxothiane-3-carboxylate is sourced from PubChem (CID 131850473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).