propyl 4-ethyl-3-oxothiolane-2-carboxylate

C10H16O3S — CID 18434824

IUPACpropyl 4-ethyl-3-oxothiolane-2-carboxylate
SMILESCCCOC(=O)C1SCC(CC)C1=O
InChIInChI=1S/C10H16O3S/c1-3-5-13-10(12)9-8(11)7(4-2)6-14-9/h7,9H,3-6H2,1-2H3
InChIKeyRBCKQNLDVXSFOX-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.65
Rot. Bonds4

About propyl 4-ethyl-3-oxothiolane-2-carboxylate

propyl 4-ethyl-3-oxothiolane-2-carboxylate (PubChem CID 18434824) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is propyl 4-ethyl-3-oxothiolane-2-carboxylate.

Molecular Properties

Compound Namepropyl 4-ethyl-3-oxothiolane-2-carboxylate
PubChem CID18434824
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Namepropyl 4-ethyl-3-oxothiolane-2-carboxylate
SMILESCCCOC(=O)C1SCC(CC)C1=O
InChIInChI=1S/C10H16O3S/c1-3-5-13-10(12)9-8(11)7(4-2)6-14-9/h7,9H,3-6H2,1-2H3
InChIKeyRBCKQNLDVXSFOX-UHFFFAOYSA-N
XLogP1.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.65
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 propyl 4-ethyl-3-oxothiolane-2-carboxylate?
The IUPAC name of propyl 4-ethyl-3-oxothiolane-2-carboxylate (CID 18434824) is propyl 4-ethyl-3-oxothiolane-2-carboxylate.
What is the SMILES notation for propyl 4-ethyl-3-oxothiolane-2-carboxylate?
The canonical SMILES for propyl 4-ethyl-3-oxothiolane-2-carboxylate is CCCOC(=O)C1SCC(CC)C1=O.
What is the InChIKey of propyl 4-ethyl-3-oxothiolane-2-carboxylate?
The InChIKey is RBCKQNLDVXSFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-3-5-13-10(12)9-8(11)7(4-2)6-14-9/h7,9H,3-6H2,1-2H3.
What are the key properties of propyl 4-ethyl-3-oxothiolane-2-carboxylate?
propyl 4-ethyl-3-oxothiolane-2-carboxylate has a molecular weight of 216.30 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-ethyl-3-oxothiolane-2-carboxylate is sourced from PubChem (CID 18434824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).