ethyl 2-oxo-2-(thiolan-2-yl)acetate

C8H12O3S — CID 44558402

IUPACethyl 2-oxo-2-(thiolan-2-yl)acetate
SMILESCCOC(=O)C(=O)C1CCCS1
InChIInChI=1S/C8H12O3S/c1-2-11-8(10)7(9)6-4-3-5-12-6/h6H,2-5H2,1H3
InChIKeyDZBBWERWQBJEIR-UHFFFAOYSA-N
MW188.25 g/mol
LogP1.01
Rot. Bonds3

About ethyl 2-oxo-2-(thiolan-2-yl)acetate

ethyl 2-oxo-2-(thiolan-2-yl)acetate (PubChem CID 44558402) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is ethyl 2-oxo-2-(thiolan-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-(thiolan-2-yl)acetate
PubChem CID44558402
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Nameethyl 2-oxo-2-(thiolan-2-yl)acetate
SMILESCCOC(=O)C(=O)C1CCCS1
InChIInChI=1S/C8H12O3S/c1-2-11-8(10)7(9)6-4-3-5-12-6/h6H,2-5H2,1H3
InChIKeyDZBBWERWQBJEIR-UHFFFAOYSA-N
XLogP1.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-(2-methyl-1,3-dithiolan-2-yl)-2-oxopropanoate
CID 11736150
Ethyl 2-oxo-4-(2-tetrahydrothienyl)butyrate
CID 15373449
Ethyl 2-oxo-3-(thiolan-2-yl)propanoate
CID 46863587
1-Oxa-4-thiaspiro[4.5]decan-6-one
CID 548270
Ethyl 5-methyl-3-oxo-tetrahydrothiophene-2-carboxylate
CID 12716255
2,5-Diethoxycarbonyltetrahydrothiophene
CID 14993186
Dipropan-2-yl thiolane-2,5-dicarboxylate
CID 14993187
Dibutyl thiolane-2,5-dicarboxylate
CID 14993189
Dibutan-2-yl thiolane-2,5-dicarboxylate
CID 14993191
ethyl[(1RS)-1-ethoxycarbonylethylthio]-pyruvate
CID 20232331
Dipropyl thiolane-2,5-dicarboxylate
CID 53794648
Hexyl 2-(thiolan-2-yl)acetate
CID 57108501

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-(thiolan-2-yl)acetate?
The IUPAC name of ethyl 2-oxo-2-(thiolan-2-yl)acetate (CID 44558402) is ethyl 2-oxo-2-(thiolan-2-yl)acetate.
What is the SMILES notation for ethyl 2-oxo-2-(thiolan-2-yl)acetate?
The canonical SMILES for ethyl 2-oxo-2-(thiolan-2-yl)acetate is CCOC(=O)C(=O)C1CCCS1.
What is the InChIKey of ethyl 2-oxo-2-(thiolan-2-yl)acetate?
The InChIKey is DZBBWERWQBJEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-2-11-8(10)7(9)6-4-3-5-12-6/h6H,2-5H2,1H3.
What are the key properties of ethyl 2-oxo-2-(thiolan-2-yl)acetate?
ethyl 2-oxo-2-(thiolan-2-yl)acetate has a molecular weight of 188.25 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-(thiolan-2-yl)acetate is sourced from PubChem (CID 44558402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).