ethyl (2S)-3-oxothiane-2-carboxylate

C8H12O3S — CID 86316924

IUPACethyl (2S)-3-oxothiane-2-carboxylate
SMILESCCOC(=O)[C@H]1SCCCC1=O
InChIInChI=1S/C8H12O3S/c1-2-11-8(10)7-6(9)4-3-5-12-7/h7H,2-5H2,1H3/t7-/m0/s1
InChIKeyVCOKLWJRNMSWPY-ZETCQYMHSA-N
MW188.25 g/mol
LogP1.01
Rot. Bonds2

About ethyl (2S)-3-oxothiane-2-carboxylate

ethyl (2S)-3-oxothiane-2-carboxylate (PubChem CID 86316924) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is ethyl (2S)-3-oxothiane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-3-oxothiane-2-carboxylate
PubChem CID86316924
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Nameethyl (2S)-3-oxothiane-2-carboxylate
SMILESCCOC(=O)[C@H]1SCCCC1=O
InChIInChI=1S/C8H12O3S/c1-2-11-8(10)7-6(9)4-3-5-12-7/h7H,2-5H2,1H3/t7-/m0/s1
InChIKeyVCOKLWJRNMSWPY-ZETCQYMHSA-N
XLogP1.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-methyl-3-oxothiolane-2-carboxylate
CID 12716255
ethyl 2-methyl-6-methylsulfonyl-3-(3-oxothiane-2-carbonyl)benzoate
CID 19878647
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CID 34178972
ethyl thiirane-2-carboxylate
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ethyl 4-oxoazepane-3-carboxylate;hydrochloride
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ethyl (1R,5S,6S)-4-oxo-2-thiabicyclo[3.1.0]hexane-6-carboxylate
CID 10487788
diethyl (2S,5R)-thiolane-2,5-dicarboxylate
CID 66591294
cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 15253094
ethyl 8-oxo-2,3,5,6,7,8a-hexahydro-1H-indolizine-3-carboxylate
CID 170594710
ethyl 1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylate
CID 14346676
ethyl 4-propylidenecyclohexane-1-carboxylate
CID 123984954
ethyl 2,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 67339971

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-oxothiane-2-carboxylate?
The IUPAC name of ethyl (2S)-3-oxothiane-2-carboxylate (CID 86316924) is ethyl (2S)-3-oxothiane-2-carboxylate.
What is the SMILES notation for ethyl (2S)-3-oxothiane-2-carboxylate?
The canonical SMILES for ethyl (2S)-3-oxothiane-2-carboxylate is CCOC(=O)[C@H]1SCCCC1=O.
What is the InChIKey of ethyl (2S)-3-oxothiane-2-carboxylate?
The InChIKey is VCOKLWJRNMSWPY-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12O3S/c1-2-11-8(10)7-6(9)4-3-5-12-7/h7H,2-5H2,1H3/t7-/m0/s1.
What are the key properties of ethyl (2S)-3-oxothiane-2-carboxylate?
ethyl (2S)-3-oxothiane-2-carboxylate has a molecular weight of 188.25 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-oxothiane-2-carboxylate is sourced from PubChem (CID 86316924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).