ethyl 2-(2-aminosulfanylethylamino)-2-oxoacetate

C6H12N2O3S — CID 146281539

IUPACethyl 2-(2-aminosulfanylethylamino)-2-oxoacetate
SMILESCCOC(=O)C(=O)NCCSN
InChIInChI=1S/C6H12N2O3S/c1-2-11-6(10)5(9)8-3-4-12-7/h2-4,7H2,1H3,(H,8,9)
InChIKeyMEGKSQMLAJUCDA-UHFFFAOYSA-N
MW192.24 g/mol
LogP-0.73
Rot. Bonds4

About ethyl 2-(2-aminosulfanylethylamino)-2-oxoacetate

ethyl 2-(2-aminosulfanylethylamino)-2-oxoacetate (PubChem CID 146281539) has the molecular formula C6H12N2O3S and a molecular weight of 192.24 g/mol. Its IUPAC name is ethyl 2-(2-aminosulfanylethylamino)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2-aminosulfanylethylamino)-2-oxoacetate
PubChem CID146281539
Molecular FormulaC6H12N2O3S
Molecular Weight192.24 g/mol
Exact Mass192.06
IUPAC Nameethyl 2-(2-aminosulfanylethylamino)-2-oxoacetate
SMILESCCOC(=O)C(=O)NCCSN
InChIInChI=1S/C6H12N2O3S/c1-2-11-6(10)5(9)8-3-4-12-7/h2-4,7H2,1H3,(H,8,9)
InChIKeyMEGKSQMLAJUCDA-UHFFFAOYSA-N
XLogP-0.73
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-aminosulfanylethylamino)-2-oxoacetate?
The IUPAC name of ethyl 2-(2-aminosulfanylethylamino)-2-oxoacetate (CID 146281539) is ethyl 2-(2-aminosulfanylethylamino)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2-aminosulfanylethylamino)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2-aminosulfanylethylamino)-2-oxoacetate is CCOC(=O)C(=O)NCCSN.
What is the InChIKey of ethyl 2-(2-aminosulfanylethylamino)-2-oxoacetate?
The InChIKey is MEGKSQMLAJUCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O3S/c1-2-11-6(10)5(9)8-3-4-12-7/h2-4,7H2,1H3,(H,8,9).
What are the key properties of ethyl 2-(2-aminosulfanylethylamino)-2-oxoacetate?
ethyl 2-(2-aminosulfanylethylamino)-2-oxoacetate has a molecular weight of 192.24 g/mol, XLogP of -0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-aminosulfanylethylamino)-2-oxoacetate is sourced from PubChem (CID 146281539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).