ethyl 3-oxo-2-prop-2-enylthiane-2-carboxylate

C11H16O3S — CID 14200664

IUPACethyl 3-oxo-2-prop-2-enylthiane-2-carboxylate
SMILESC=CCC1(C(=O)OCC)SCCCC1=O
InChIInChI=1S/C11H16O3S/c1-3-7-11(10(13)14-4-2)9(12)6-5-8-15-11/h3H,1,4-8H2,2H3
InChIKeyYFKMPVLUGZNANQ-UHFFFAOYSA-N
MW228.31 g/mol
LogP1.96
Rot. Bonds4

About ethyl 3-oxo-2-prop-2-enylthiane-2-carboxylate

ethyl 3-oxo-2-prop-2-enylthiane-2-carboxylate (PubChem CID 14200664) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is ethyl 3-oxo-2-prop-2-enylthiane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-2-prop-2-enylthiane-2-carboxylate
PubChem CID14200664
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Nameethyl 3-oxo-2-prop-2-enylthiane-2-carboxylate
SMILESC=CCC1(C(=O)OCC)SCCCC1=O
InChIInChI=1S/C11H16O3S/c1-3-7-11(10(13)14-4-2)9(12)6-5-8-15-11/h3H,1,4-8H2,2H3
InChIKeyYFKMPVLUGZNANQ-UHFFFAOYSA-N
XLogP1.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 51.96
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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Related Compounds

ethyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11074660
ethyl 4-oxo-3-prop-2-enyl-1H-isothiochromene-3-carboxylate
CID 102421373
ethyl (3aS,7aS)-2-oxo-7a-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate
CID 71725973
ethyl 1-prop-2-enylcyclopropane-1-carboxylate
CID 12619317
ethyl (1E)-N-hydroxy-2-oxo-1-prop-2-enylcyclopentane-1-carboximidate
CID 121005906
ethyl 2-methyl-1,3-dithiane-2-carboxylate
CID 13497642
ethyl (2S)-6-oxo-1,2-bis(prop-2-enyl)piperidine-2-carboxylate
CID 100985639
ethyl (3S)-2-oxo-3-prop-2-enylpiperidine-3-carboxylate
CID 138616102
ethyl 4-methyl-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate
CID 138963660
ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate
CID 11154373
ethyl (3aR,7aR)-7a-hydroxy-7-oxo-1,2,3,4,5,6-hexahydroindene-3a-carboxylate
CID 10900315
ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate
CID 11459101

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-prop-2-enylthiane-2-carboxylate?
The IUPAC name of ethyl 3-oxo-2-prop-2-enylthiane-2-carboxylate (CID 14200664) is ethyl 3-oxo-2-prop-2-enylthiane-2-carboxylate.
What is the SMILES notation for ethyl 3-oxo-2-prop-2-enylthiane-2-carboxylate?
The canonical SMILES for ethyl 3-oxo-2-prop-2-enylthiane-2-carboxylate is C=CCC1(C(=O)OCC)SCCCC1=O.
What is the InChIKey of ethyl 3-oxo-2-prop-2-enylthiane-2-carboxylate?
The InChIKey is YFKMPVLUGZNANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-3-7-11(10(13)14-4-2)9(12)6-5-8-15-11/h3H,1,4-8H2,2H3.
What are the key properties of ethyl 3-oxo-2-prop-2-enylthiane-2-carboxylate?
ethyl 3-oxo-2-prop-2-enylthiane-2-carboxylate has a molecular weight of 228.31 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-prop-2-enylthiane-2-carboxylate is sourced from PubChem (CID 14200664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).