methyl 4-oxo-5-propylthiolane-3-carboxylate

C9H14O3S — CID 13286145

IUPACmethyl 4-oxo-5-propylthiolane-3-carboxylate
SMILESCCCC1SCC(C(=O)OC)C1=O
InChIInChI=1S/C9H14O3S/c1-3-4-7-8(10)6(5-13-7)9(11)12-2/h6-7H,3-5H2,1-2H3
InChIKeyXAKJQFQGSGODID-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.26
Rot. Bonds3

About methyl 4-oxo-5-propylthiolane-3-carboxylate

methyl 4-oxo-5-propylthiolane-3-carboxylate (PubChem CID 13286145) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is methyl 4-oxo-5-propylthiolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-5-propylthiolane-3-carboxylate
PubChem CID13286145
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Namemethyl 4-oxo-5-propylthiolane-3-carboxylate
SMILESCCCC1SCC(C(=O)OC)C1=O
InChIInChI=1S/C9H14O3S/c1-3-4-7-8(10)6(5-13-7)9(11)12-2/h6-7H,3-5H2,1-2H3
InChIKeyXAKJQFQGSGODID-UHFFFAOYSA-N
XLogP1.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.26
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 methyl 4-oxo-5-propylthiolane-3-carboxylate?
The IUPAC name of methyl 4-oxo-5-propylthiolane-3-carboxylate (CID 13286145) is methyl 4-oxo-5-propylthiolane-3-carboxylate.
What is the SMILES notation for methyl 4-oxo-5-propylthiolane-3-carboxylate?
The canonical SMILES for methyl 4-oxo-5-propylthiolane-3-carboxylate is CCCC1SCC(C(=O)OC)C1=O.
What is the InChIKey of methyl 4-oxo-5-propylthiolane-3-carboxylate?
The InChIKey is XAKJQFQGSGODID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-3-4-7-8(10)6(5-13-7)9(11)12-2/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 4-oxo-5-propylthiolane-3-carboxylate?
methyl 4-oxo-5-propylthiolane-3-carboxylate has a molecular weight of 202.27 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-5-propylthiolane-3-carboxylate is sourced from PubChem (CID 13286145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).