ethyl 3-oxo-3-(thian-4-yl)propanoate

C10H15O3S+ — CID 123912559

IUPACethyl 3-oxo-3-(thian-4-yl)propanoate
SMILES[CH2+]COC(=O)CC(=O)C1CCSCC1
InChIInChI=1S/C10H15O3S/c1-2-13-10(12)7-9(11)8-3-5-14-6-4-8/h8H,1-7H2/q+1
InChIKeyCZTMKJBFZUQICE-UHFFFAOYSA-N
MW215.29 g/mol
LogP1.47
Rot. Bonds4

About ethyl 3-oxo-3-(thian-4-yl)propanoate

ethyl 3-oxo-3-(thian-4-yl)propanoate (PubChem CID 123912559) has the molecular formula C10H15O3S+ and a molecular weight of 215.29 g/mol. Its IUPAC name is ethyl 3-oxo-3-(thian-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-(thian-4-yl)propanoate
PubChem CID123912559
Molecular FormulaC10H15O3S+
Molecular Weight215.29 g/mol
Exact Mass215.07
IUPAC Nameethyl 3-oxo-3-(thian-4-yl)propanoate
SMILES[CH2+]COC(=O)CC(=O)C1CCSCC1
InChIInChI=1S/C10H15O3S/c1-2-13-10(12)7-9(11)8-3-5-14-6-4-8/h8H,1-7H2/q+1
InChIKeyCZTMKJBFZUQICE-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-methyl-3-oxothiane-2-carboxylate
CID 155820031
Ethyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate
CID 256936
ethyl 3-oxotetrahydro-2H-thiopyran-2-carboxylate
CID 12269128
Methyl 2-fluoro-3-oxo-3-(thian-4-yl)propanoate
CID 105475529
Methyl 2,2-difluoro-3-oxo-3-(thian-4-yl)propanoate
CID 105500140
2-Methylsulfanylethyl 2-oxocyclopentane-1-carboxylate
CID 11535771
Ethyl 2-oxothiane-3-carboxylate
CID 2778850
Ethyl 4-oxo-5-propan-2-ylthiolane-3-carboxylate
CID 10036263
Ethyl 5,5-dimethyl-3-oxothiolane-2-carboxylate
CID 12716257
Ethyl 4-oxo-2-propylthiolane-3-carboxylate
CID 13442800
Ethyl 2-ethyl-4-oxothiolane-3-carboxylate
CID 13442801
Ethyl 3-oxothiane-4-carboxylate
CID 15049900

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-(thian-4-yl)propanoate?
The IUPAC name of ethyl 3-oxo-3-(thian-4-yl)propanoate (CID 123912559) is ethyl 3-oxo-3-(thian-4-yl)propanoate.
What is the SMILES notation for ethyl 3-oxo-3-(thian-4-yl)propanoate?
The canonical SMILES for ethyl 3-oxo-3-(thian-4-yl)propanoate is [CH2+]COC(=O)CC(=O)C1CCSCC1.
What is the InChIKey of ethyl 3-oxo-3-(thian-4-yl)propanoate?
The InChIKey is CZTMKJBFZUQICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15O3S/c1-2-13-10(12)7-9(11)8-3-5-14-6-4-8/h8H,1-7H2/q+1.
What are the key properties of ethyl 3-oxo-3-(thian-4-yl)propanoate?
ethyl 3-oxo-3-(thian-4-yl)propanoate has a molecular weight of 215.29 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-(thian-4-yl)propanoate is sourced from PubChem (CID 123912559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).