1,3,2,6-dioxathiazocane

C4H9NO2S — CID 134217389

IUPAC1,3,2,6-dioxathiazocane
SMILESC1COSOCCN1
InChIInChI=1S/C4H9NO2S/c1-3-6-8-7-4-2-5-1/h5H,1-4H2
InChIKeyVSKBSYXDKCWEMS-UHFFFAOYSA-N
MW135.19 g/mol
LogP0.19
Rot. Bonds

About 1,3,2,6-dioxathiazocane

1,3,2,6-dioxathiazocane (PubChem CID 134217389) has the molecular formula C4H9NO2S and a molecular weight of 135.19 g/mol. Its IUPAC name is 1,3,2,6-dioxathiazocane.

Molecular Properties

Compound Name1,3,2,6-dioxathiazocane
PubChem CID134217389
Molecular FormulaC4H9NO2S
Molecular Weight135.19 g/mol
Exact Mass135.04
IUPAC Name1,3,2,6-dioxathiazocane
SMILESC1COSOCCN1
InChIInChI=1S/C4H9NO2S/c1-3-6-8-7-4-2-5-1/h5H,1-4H2
InChIKeyVSKBSYXDKCWEMS-UHFFFAOYSA-N
XLogP0.19
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,2,6-dioxathiazocane?
The IUPAC name of 1,3,2,6-dioxathiazocane (CID 134217389) is 1,3,2,6-dioxathiazocane.
What is the SMILES notation for 1,3,2,6-dioxathiazocane?
The canonical SMILES for 1,3,2,6-dioxathiazocane is C1COSOCCN1.
What is the InChIKey of 1,3,2,6-dioxathiazocane?
The InChIKey is VSKBSYXDKCWEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2S/c1-3-6-8-7-4-2-5-1/h5H,1-4H2.
What are the key properties of 1,3,2,6-dioxathiazocane?
1,3,2,6-dioxathiazocane has a molecular weight of 135.19 g/mol, XLogP of 0.19, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,2,6-dioxathiazocane is sourced from PubChem (CID 134217389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).