3-azidothiolane

C4H7N3S — CID 121200364

IUPAC3-azidothiolane
SMILES[N-]=[N+]=NC1CCSC1
InChIInChI=1S/C4H7N3S/c5-7-6-4-1-2-8-3-4/h4H,1-3H2
InChIKeyPFGTWNUJWHOPNJ-UHFFFAOYSA-N
MW129.19 g/mol
LogP1.80
Rot. Bonds1

About 3-azidothiolane

3-azidothiolane (PubChem CID 121200364) has the molecular formula C4H7N3S and a molecular weight of 129.19 g/mol. Its IUPAC name is 3-azidothiolane.

Molecular Properties

Compound Name3-azidothiolane
PubChem CID121200364
Molecular FormulaC4H7N3S
Molecular Weight129.19 g/mol
Exact Mass129.04
IUPAC Name3-azidothiolane
SMILES[N-]=[N+]=NC1CCSC1
InChIInChI=1S/C4H7N3S/c5-7-6-4-1-2-8-3-4/h4H,1-3H2
InChIKeyPFGTWNUJWHOPNJ-UHFFFAOYSA-N
XLogP1.80
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.19
LogP ≤ 51.80
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-azidothiolane?
The IUPAC name of 3-azidothiolane (CID 121200364) is 3-azidothiolane.
What is the SMILES notation for 3-azidothiolane?
The canonical SMILES for 3-azidothiolane is [N-]=[N+]=NC1CCSC1.
What is the InChIKey of 3-azidothiolane?
The InChIKey is PFGTWNUJWHOPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3S/c5-7-6-4-1-2-8-3-4/h4H,1-3H2.
What are the key properties of 3-azidothiolane?
3-azidothiolane has a molecular weight of 129.19 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azidothiolane is sourced from PubChem (CID 121200364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).