5-(azidomethyl)thiolan-2-ol acetate

C7H12N3O3S- — CID 18924024

IUPAC5-(azidomethyl)thiolan-2-ol acetate
SMILESCC(=O)[O-].[N-]=[N+]=NCC1CCC(O)S1
InChIInChI=1S/C5H9N3OS.C2H4O2/c6-8-7-3-4-1-2-5(9)10-4;1-2(3)4/h4-5,9H,1-3H2;1H3,(H,3,4)/p-1
InChIKeyDGWOBQIRPFWYSE-UHFFFAOYSA-M
MW218.26 g/mol
LogP0.27
Rot. Bonds2

About 5-(azidomethyl)thiolan-2-ol acetate

5-(azidomethyl)thiolan-2-ol acetate (PubChem CID 18924024) has the molecular formula C7H12N3O3S- and a molecular weight of 218.26 g/mol. Its IUPAC name is 5-(azidomethyl)thiolan-2-ol acetate.

Molecular Properties

Compound Name5-(azidomethyl)thiolan-2-ol acetate
PubChem CID18924024
Molecular FormulaC7H12N3O3S-
Molecular Weight218.26 g/mol
Exact Mass218.06
IUPAC Name5-(azidomethyl)thiolan-2-ol acetate
SMILESCC(=O)[O-].[N-]=[N+]=NCC1CCC(O)S1
InChIInChI=1S/C5H9N3OS.C2H4O2/c6-8-7-3-4-1-2-5(9)10-4;1-2(3)4/h4-5,9H,1-3H2;1H3,(H,3,4)/p-1
InChIKeyDGWOBQIRPFWYSE-UHFFFAOYSA-M
XLogP0.27
TPSA109.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-(azidomethyl)thiolan-2-ol acetate?
The IUPAC name of 5-(azidomethyl)thiolan-2-ol acetate (CID 18924024) is 5-(azidomethyl)thiolan-2-ol acetate.
What is the SMILES notation for 5-(azidomethyl)thiolan-2-ol acetate?
The canonical SMILES for 5-(azidomethyl)thiolan-2-ol acetate is CC(=O)[O-].[N-]=[N+]=NCC1CCC(O)S1.
What is the InChIKey of 5-(azidomethyl)thiolan-2-ol acetate?
The InChIKey is DGWOBQIRPFWYSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9N3OS.C2H4O2/c6-8-7-3-4-1-2-5(9)10-4;1-2(3)4/h4-5,9H,1-3H2;1H3,(H,3,4)/p-1.
What are the key properties of 5-(azidomethyl)thiolan-2-ol acetate?
5-(azidomethyl)thiolan-2-ol acetate has a molecular weight of 218.26 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azidomethyl)thiolan-2-ol acetate is sourced from PubChem (CID 18924024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).