methyl 2-(thiolane-2-carbonyl)butanoate

C10H16O3S — CID 80638225

IUPACmethyl 2-(thiolane-2-carbonyl)butanoate
SMILESCCC(C(=O)OC)C(=O)C1CCCS1
InChIInChI=1S/C10H16O3S/c1-3-7(10(12)13-2)9(11)8-5-4-6-14-8/h7-8H,3-6H2,1-2H3
InChIKeyORKWSJAFQCGFNB-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.65
Rot. Bonds4

About methyl 2-(thiolane-2-carbonyl)butanoate

methyl 2-(thiolane-2-carbonyl)butanoate (PubChem CID 80638225) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is methyl 2-(thiolane-2-carbonyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(thiolane-2-carbonyl)butanoate
PubChem CID80638225
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Namemethyl 2-(thiolane-2-carbonyl)butanoate
SMILESCCC(C(=O)OC)C(=O)C1CCCS1
InChIInChI=1S/C10H16O3S/c1-3-7(10(12)13-2)9(11)8-5-4-6-14-8/h7-8H,3-6H2,1-2H3
InChIKeyORKWSJAFQCGFNB-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 methyl 2-(thiolane-2-carbonyl)butanoate?
The IUPAC name of methyl 2-(thiolane-2-carbonyl)butanoate (CID 80638225) is methyl 2-(thiolane-2-carbonyl)butanoate.
What is the SMILES notation for methyl 2-(thiolane-2-carbonyl)butanoate?
The canonical SMILES for methyl 2-(thiolane-2-carbonyl)butanoate is CCC(C(=O)OC)C(=O)C1CCCS1.
What is the InChIKey of methyl 2-(thiolane-2-carbonyl)butanoate?
The InChIKey is ORKWSJAFQCGFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-3-7(10(12)13-2)9(11)8-5-4-6-14-8/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 2-(thiolane-2-carbonyl)butanoate?
methyl 2-(thiolane-2-carbonyl)butanoate 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 methyl 2-(thiolane-2-carbonyl)butanoate is sourced from PubChem (CID 80638225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).