1-azido-2-ethylsulfanylethyne

C4H5N3S — CID 15889566

IUPAC1-azido-2-ethylsulfanylethyne
SMILESCCSC#CN=[N+]=[N-]
InChIInChI=1S/C4H5N3S/c1-2-8-4-3-6-7-5/h2H2,1H3
InChIKeyWARYGKGDJBOMCA-UHFFFAOYSA-N
MW127.17 g/mol
LogP1.97
Rot. Bonds1

About 1-azido-2-ethylsulfanylethyne

1-azido-2-ethylsulfanylethyne (PubChem CID 15889566) has the molecular formula C4H5N3S and a molecular weight of 127.17 g/mol. Its IUPAC name is 1-azido-2-ethylsulfanylethyne.

Molecular Properties

Compound Name1-azido-2-ethylsulfanylethyne
PubChem CID15889566
Molecular FormulaC4H5N3S
Molecular Weight127.17 g/mol
Exact Mass127.02
IUPAC Name1-azido-2-ethylsulfanylethyne
SMILESCCSC#CN=[N+]=[N-]
InChIInChI=1S/C4H5N3S/c1-2-8-4-3-6-7-5/h2H2,1H3
InChIKeyWARYGKGDJBOMCA-UHFFFAOYSA-N
XLogP1.97
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.17
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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N,N-dimethylmethanamine;methylsulfanylethane
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2,4-diazidopentane
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CID 154301476
3-azidopentane
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Frequently Asked Questions

What is the IUPAC name of 1-azido-2-ethylsulfanylethyne?
The IUPAC name of 1-azido-2-ethylsulfanylethyne (CID 15889566) is 1-azido-2-ethylsulfanylethyne.
What is the SMILES notation for 1-azido-2-ethylsulfanylethyne?
The canonical SMILES for 1-azido-2-ethylsulfanylethyne is CCSC#CN=[N+]=[N-].
What is the InChIKey of 1-azido-2-ethylsulfanylethyne?
The InChIKey is WARYGKGDJBOMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3S/c1-2-8-4-3-6-7-5/h2H2,1H3.
What are the key properties of 1-azido-2-ethylsulfanylethyne?
1-azido-2-ethylsulfanylethyne has a molecular weight of 127.17 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-2-ethylsulfanylethyne is sourced from PubChem (CID 15889566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).