ethyl 2-oxo-2-thiomorpholin-4-ylacetate

C8H13NO3S — CID 60893754

IUPACethyl 2-oxo-2-thiomorpholin-4-ylacetate
SMILESCCOC(=O)C(=O)N1CCSCC1
InChIInChI=1S/C8H13NO3S/c1-2-12-8(11)7(10)9-3-5-13-6-4-9/h2-6H2,1H3
InChIKeyKTWWXCDMSNUPNE-UHFFFAOYSA-N
MW203.26 g/mol
LogP0.12
Rot. Bonds1

About ethyl 2-oxo-2-thiomorpholin-4-ylacetate

ethyl 2-oxo-2-thiomorpholin-4-ylacetate (PubChem CID 60893754) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is ethyl 2-oxo-2-thiomorpholin-4-ylacetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-thiomorpholin-4-ylacetate
PubChem CID60893754
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Nameethyl 2-oxo-2-thiomorpholin-4-ylacetate
SMILESCCOC(=O)C(=O)N1CCSCC1
InChIInChI=1S/C8H13NO3S/c1-2-12-8(11)7(10)9-3-5-13-6-4-9/h2-6H2,1H3
InChIKeyKTWWXCDMSNUPNE-UHFFFAOYSA-N
XLogP0.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-thiomorpholin-4-ylacetate?
The IUPAC name of ethyl 2-oxo-2-thiomorpholin-4-ylacetate (CID 60893754) is ethyl 2-oxo-2-thiomorpholin-4-ylacetate.
What is the SMILES notation for ethyl 2-oxo-2-thiomorpholin-4-ylacetate?
The canonical SMILES for ethyl 2-oxo-2-thiomorpholin-4-ylacetate is CCOC(=O)C(=O)N1CCSCC1.
What is the InChIKey of ethyl 2-oxo-2-thiomorpholin-4-ylacetate?
The InChIKey is KTWWXCDMSNUPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-2-12-8(11)7(10)9-3-5-13-6-4-9/h2-6H2,1H3.
What are the key properties of ethyl 2-oxo-2-thiomorpholin-4-ylacetate?
ethyl 2-oxo-2-thiomorpholin-4-ylacetate has a molecular weight of 203.26 g/mol, XLogP of 0.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-thiomorpholin-4-ylacetate is sourced from PubChem (CID 60893754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).