ethyl 2-diazo-2-[ditert-butyl(isothiocyanato)silyl]acetate

C13H23N3O2SSi — CID 137288034

IUPACethyl 2-diazo-2-[ditert-butyl(isothiocyanato)silyl]acetate
SMILESCCOC(=O)C(=[N+]=[N-])[Si](N=C=S)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H23N3O2SSi/c1-8-18-11(17)10(16-14)20(15-9-19,12(2,3)4)13(5,6)7/h8H2,1-7H3
InChIKeyZKAWJODLQBXDHD-UHFFFAOYSA-N
MW313.50 g/mol
LogP3.41
Rot. Bonds4

About ethyl 2-diazo-2-[ditert-butyl(isothiocyanato)silyl]acetate

ethyl 2-diazo-2-[ditert-butyl(isothiocyanato)silyl]acetate (PubChem CID 137288034) has the molecular formula C13H23N3O2SSi and a molecular weight of 313.50 g/mol. Its IUPAC name is ethyl 2-diazo-2-[ditert-butyl(isothiocyanato)silyl]acetate.

Molecular Properties

Compound Nameethyl 2-diazo-2-[ditert-butyl(isothiocyanato)silyl]acetate
PubChem CID137288034
Molecular FormulaC13H23N3O2SSi
Molecular Weight313.50 g/mol
Exact Mass313.13
IUPAC Nameethyl 2-diazo-2-[ditert-butyl(isothiocyanato)silyl]acetate
SMILESCCOC(=O)C(=[N+]=[N-])[Si](N=C=S)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H23N3O2SSi/c1-8-18-11(17)10(16-14)20(15-9-19,12(2,3)4)13(5,6)7/h8H2,1-7H3
InChIKeyZKAWJODLQBXDHD-UHFFFAOYSA-N
XLogP3.41
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.50
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-2-[ditert-butyl(isothiocyanato)silyl]acetate?
The IUPAC name of ethyl 2-diazo-2-[ditert-butyl(isothiocyanato)silyl]acetate (CID 137288034) is ethyl 2-diazo-2-[ditert-butyl(isothiocyanato)silyl]acetate.
What is the SMILES notation for ethyl 2-diazo-2-[ditert-butyl(isothiocyanato)silyl]acetate?
The canonical SMILES for ethyl 2-diazo-2-[ditert-butyl(isothiocyanato)silyl]acetate is CCOC(=O)C(=[N+]=[N-])[Si](N=C=S)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of ethyl 2-diazo-2-[ditert-butyl(isothiocyanato)silyl]acetate?
The InChIKey is ZKAWJODLQBXDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2SSi/c1-8-18-11(17)10(16-14)20(15-9-19,12(2,3)4)13(5,6)7/h8H2,1-7H3.
What are the key properties of ethyl 2-diazo-2-[ditert-butyl(isothiocyanato)silyl]acetate?
ethyl 2-diazo-2-[ditert-butyl(isothiocyanato)silyl]acetate has a molecular weight of 313.50 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-2-[ditert-butyl(isothiocyanato)silyl]acetate is sourced from PubChem (CID 137288034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).