ethyl 2-azido-2-phenylsulfanylacetate

C10H11N3O2S — CID 12065960

IUPACethyl 2-azido-2-phenylsulfanylacetate
SMILESCCOC(=O)C(N=[N+]=[N-])Sc1ccccc1
InChIInChI=1S/C10H11N3O2S/c1-2-15-10(14)9(12-13-11)16-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyUFOPZYSRWKQVGX-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.98
Rot. Bonds5

About ethyl 2-azido-2-phenylsulfanylacetate

ethyl 2-azido-2-phenylsulfanylacetate (PubChem CID 12065960) has the molecular formula C10H11N3O2S and a molecular weight of 237.28 g/mol. Its IUPAC name is ethyl 2-azido-2-phenylsulfanylacetate.

Molecular Properties

Compound Nameethyl 2-azido-2-phenylsulfanylacetate
PubChem CID12065960
Molecular FormulaC10H11N3O2S
Molecular Weight237.28 g/mol
Exact Mass237.06
IUPAC Nameethyl 2-azido-2-phenylsulfanylacetate
SMILESCCOC(=O)C(N=[N+]=[N-])Sc1ccccc1
InChIInChI=1S/C10H11N3O2S/c1-2-15-10(14)9(12-13-11)16-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyUFOPZYSRWKQVGX-UHFFFAOYSA-N
XLogP2.98
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-azido-2-phenylsulfanylacetate?
The IUPAC name of ethyl 2-azido-2-phenylsulfanylacetate (CID 12065960) is ethyl 2-azido-2-phenylsulfanylacetate.
What is the SMILES notation for ethyl 2-azido-2-phenylsulfanylacetate?
The canonical SMILES for ethyl 2-azido-2-phenylsulfanylacetate is CCOC(=O)C(N=[N+]=[N-])Sc1ccccc1.
What is the InChIKey of ethyl 2-azido-2-phenylsulfanylacetate?
The InChIKey is UFOPZYSRWKQVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S/c1-2-15-10(14)9(12-13-11)16-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3.
What are the key properties of ethyl 2-azido-2-phenylsulfanylacetate?
ethyl 2-azido-2-phenylsulfanylacetate has a molecular weight of 237.28 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-azido-2-phenylsulfanylacetate is sourced from PubChem (CID 12065960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).