ethyl 3-(2-azidoethylamino)-1,1-dioxothiane-3-carboxylate

C10H18N4O4S — CID 66191623

IUPACethyl 3-(2-azidoethylamino)-1,1-dioxothiane-3-carboxylate
SMILESCCOC(=O)C1(NCCN=[N+]=[N-])CCCS(=O)(=O)C1
InChIInChI=1S/C10H18N4O4S/c1-2-18-9(15)10(12-5-6-13-14-11)4-3-7-19(16,17)8-10/h12H,2-8H2,1H3
InChIKeyYEQBVRZPJQLMSK-UHFFFAOYSA-N
MW290.35 g/mol
LogP0.40
Rot. Bonds6

About ethyl 3-(2-azidoethylamino)-1,1-dioxothiane-3-carboxylate

ethyl 3-(2-azidoethylamino)-1,1-dioxothiane-3-carboxylate (PubChem CID 66191623) has the molecular formula C10H18N4O4S and a molecular weight of 290.35 g/mol. Its IUPAC name is ethyl 3-(2-azidoethylamino)-1,1-dioxothiane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-azidoethylamino)-1,1-dioxothiane-3-carboxylate
PubChem CID66191623
Molecular FormulaC10H18N4O4S
Molecular Weight290.35 g/mol
Exact Mass290.10
IUPAC Nameethyl 3-(2-azidoethylamino)-1,1-dioxothiane-3-carboxylate
SMILESCCOC(=O)C1(NCCN=[N+]=[N-])CCCS(=O)(=O)C1
InChIInChI=1S/C10H18N4O4S/c1-2-18-9(15)10(12-5-6-13-14-11)4-3-7-19(16,17)8-10/h12H,2-8H2,1H3
InChIKeyYEQBVRZPJQLMSK-UHFFFAOYSA-N
XLogP0.40
TPSA121.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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CID 66190501
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CID 115999252
ethyl 1-(2-azidoethylamino)-4-ethylcyclohexane-1-carboxylate
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ethyl 1-(2-azidoethylamino)-3-ethylcyclopentane-1-carboxylate
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ethyl 1-(2-azidoethylamino)-4-tert-butylcyclohexane-1-carboxylate
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1-(2-azidoethylamino)cyclopentane-1-carboxylic acid
CID 66189809
ethyl 1-(propylamino)cycloheptane-1-carboxylate
CID 60796518
methyl 1-(2-azidoethylamino)-4,4-dimethylcyclohexane-1-carboxylate
CID 66191414
ethyl 3-(2-azidoethylamino)-2-methyloxolane-3-carboxylate
CID 82718490
methyl 3-(2-azidoethylamino)-1-methylpyrrolidine-3-carboxylate
CID 66189618
ethyl 1-[(3-ethoxy-3-oxopropyl)amino]cyclohexane-1-carboxylate
CID 13282852
1-(2-azidoethylamino)cyclopropane-1-carboxylic acid
CID 103439548

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-azidoethylamino)-1,1-dioxothiane-3-carboxylate?
The IUPAC name of ethyl 3-(2-azidoethylamino)-1,1-dioxothiane-3-carboxylate (CID 66191623) is ethyl 3-(2-azidoethylamino)-1,1-dioxothiane-3-carboxylate.
What is the SMILES notation for ethyl 3-(2-azidoethylamino)-1,1-dioxothiane-3-carboxylate?
The canonical SMILES for ethyl 3-(2-azidoethylamino)-1,1-dioxothiane-3-carboxylate is CCOC(=O)C1(NCCN=[N+]=[N-])CCCS(=O)(=O)C1.
What is the InChIKey of ethyl 3-(2-azidoethylamino)-1,1-dioxothiane-3-carboxylate?
The InChIKey is YEQBVRZPJQLMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O4S/c1-2-18-9(15)10(12-5-6-13-14-11)4-3-7-19(16,17)8-10/h12H,2-8H2,1H3.
What are the key properties of ethyl 3-(2-azidoethylamino)-1,1-dioxothiane-3-carboxylate?
ethyl 3-(2-azidoethylamino)-1,1-dioxothiane-3-carboxylate has a molecular weight of 290.35 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-azidoethylamino)-1,1-dioxothiane-3-carboxylate is sourced from PubChem (CID 66191623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).