ethyl 2-[(1,1-dioxothian-3-yl)amino]-2-oxoacetate

C9H15NO5S — CID 63924377

IUPACethyl 2-[(1,1-dioxothian-3-yl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C9H15NO5S/c1-2-15-9(12)8(11)10-7-4-3-5-16(13,14)6-7/h7H,2-6H2,1H3,(H,10,11)
InChIKeyUSQUAPUIAPXMIL-UHFFFAOYSA-N
MW249.29 g/mol
LogP-0.76
Rot. Bonds2

About ethyl 2-[(1,1-dioxothian-3-yl)amino]-2-oxoacetate

ethyl 2-[(1,1-dioxothian-3-yl)amino]-2-oxoacetate (PubChem CID 63924377) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is ethyl 2-[(1,1-dioxothian-3-yl)amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(1,1-dioxothian-3-yl)amino]-2-oxoacetate
PubChem CID63924377
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Nameethyl 2-[(1,1-dioxothian-3-yl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C9H15NO5S/c1-2-15-9(12)8(11)10-7-4-3-5-16(13,14)6-7/h7H,2-6H2,1H3,(H,10,11)
InChIKeyUSQUAPUIAPXMIL-UHFFFAOYSA-N
XLogP-0.76
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(1,1-dioxothian-3-yl)carbamoyl]-3,3-dimethylbutanoate
CID 116538085
1-(1,1-dioxothian-3-yl)-2-ethylguanidine
CID 63922578
2-amino-N-(1,1-dioxothian-3-yl)-2-methylbutanamide
CID 79811013
(2R)-2-amino-N-(1,1-dioxothian-3-yl)pentanamide
CID 103796806
ethyl 2-[(4-aminocyclohexyl)amino]-2-oxoacetate
CID 165449507
1-cyclobutyl-3-(1,1-dioxothian-3-yl)urea
CID 104600925
N-(1,1-dioxothian-3-yl)-3-(ethylamino)propanamide
CID 63923533
butyl 2-[(1,1-dioxothian-3-yl)amino]acetate
CID 63923737
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
2-amino-N-(1,1-dioxothian-3-yl)-3,3-dimethylbutanamide
CID 77013077
methyl 3-[(1,1-dioxothian-3-yl)amino]propanoate
CID 63910873
3-amino-N-(1,1-dioxothian-3-yl)-4-ethoxybenzamide
CID 63924857

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,1-dioxothian-3-yl)amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(1,1-dioxothian-3-yl)amino]-2-oxoacetate (CID 63924377) is ethyl 2-[(1,1-dioxothian-3-yl)amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(1,1-dioxothian-3-yl)amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(1,1-dioxothian-3-yl)amino]-2-oxoacetate is CCOC(=O)C(=O)NC1CCCS(=O)(=O)C1.
What is the InChIKey of ethyl 2-[(1,1-dioxothian-3-yl)amino]-2-oxoacetate?
The InChIKey is USQUAPUIAPXMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-2-15-9(12)8(11)10-7-4-3-5-16(13,14)6-7/h7H,2-6H2,1H3,(H,10,11).
What are the key properties of ethyl 2-[(1,1-dioxothian-3-yl)amino]-2-oxoacetate?
ethyl 2-[(1,1-dioxothian-3-yl)amino]-2-oxoacetate has a molecular weight of 249.29 g/mol, XLogP of -0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,1-dioxothian-3-yl)amino]-2-oxoacetate is sourced from PubChem (CID 63924377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).