ethyl 2-oxo-2-(1-sulfanylethylamino)acetate

C6H11NO3S — CID 167064801

IUPACethyl 2-oxo-2-(1-sulfanylethylamino)acetate
SMILESCCOC(=O)C(=O)NC(C)S
InChIInChI=1S/C6H11NO3S/c1-3-10-6(9)5(8)7-4(2)11/h4,11H,3H2,1-2H3,(H,7,8)
InChIKeySSZWWZIKTGAVID-UHFFFAOYSA-N
MW177.22 g/mol
LogP-0.06
Rot. Bonds2

About ethyl 2-oxo-2-(1-sulfanylethylamino)acetate

ethyl 2-oxo-2-(1-sulfanylethylamino)acetate (PubChem CID 167064801) has the molecular formula C6H11NO3S and a molecular weight of 177.22 g/mol. Its IUPAC name is ethyl 2-oxo-2-(1-sulfanylethylamino)acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-(1-sulfanylethylamino)acetate
PubChem CID167064801
Molecular FormulaC6H11NO3S
Molecular Weight177.22 g/mol
Exact Mass177.05
IUPAC Nameethyl 2-oxo-2-(1-sulfanylethylamino)acetate
SMILESCCOC(=O)C(=O)NC(C)S
InChIInChI=1S/C6H11NO3S/c1-3-10-6(9)5(8)7-4(2)11/h4,11H,3H2,1-2H3,(H,7,8)
InChIKeySSZWWZIKTGAVID-UHFFFAOYSA-N
XLogP-0.06
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-(1-sulfanylethylamino)acetate?
The IUPAC name of ethyl 2-oxo-2-(1-sulfanylethylamino)acetate (CID 167064801) is ethyl 2-oxo-2-(1-sulfanylethylamino)acetate.
What is the SMILES notation for ethyl 2-oxo-2-(1-sulfanylethylamino)acetate?
The canonical SMILES for ethyl 2-oxo-2-(1-sulfanylethylamino)acetate is CCOC(=O)C(=O)NC(C)S.
What is the InChIKey of ethyl 2-oxo-2-(1-sulfanylethylamino)acetate?
The InChIKey is SSZWWZIKTGAVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3S/c1-3-10-6(9)5(8)7-4(2)11/h4,11H,3H2,1-2H3,(H,7,8).
What are the key properties of ethyl 2-oxo-2-(1-sulfanylethylamino)acetate?
ethyl 2-oxo-2-(1-sulfanylethylamino)acetate has a molecular weight of 177.22 g/mol, XLogP of -0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-(1-sulfanylethylamino)acetate is sourced from PubChem (CID 167064801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).