3-ethylsulfanyl-2-hydroxy-2-oxido-3H-1,2,5-oxadiazol-2-ium

C4H8N2O3S — CID 139670473

IUPAC3-ethylsulfanyl-2-hydroxy-2-oxido-3H-1,2,5-oxadiazol-2-ium
SMILESCCSC1C=NO[N+]1([O-])O
InChIInChI=1S/C4H8N2O3S/c1-2-10-4-3-5-9-6(4,7)8/h3-4,7H,2H2,1H3
InChIKeyQUYSQYZOKFPYHI-UHFFFAOYSA-N
MW164.19 g/mol
LogP0.70
Rot. Bonds2

About 3-ethylsulfanyl-2-hydroxy-2-oxido-3H-1,2,5-oxadiazol-2-ium

3-ethylsulfanyl-2-hydroxy-2-oxido-3H-1,2,5-oxadiazol-2-ium (PubChem CID 139670473) has the molecular formula C4H8N2O3S and a molecular weight of 164.19 g/mol. Its IUPAC name is 3-ethylsulfanyl-2-hydroxy-2-oxido-3H-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name3-ethylsulfanyl-2-hydroxy-2-oxido-3H-1,2,5-oxadiazol-2-ium
PubChem CID139670473
Molecular FormulaC4H8N2O3S
Molecular Weight164.19 g/mol
Exact Mass164.03
IUPAC Name3-ethylsulfanyl-2-hydroxy-2-oxido-3H-1,2,5-oxadiazol-2-ium
SMILESCCSC1C=NO[N+]1([O-])O
InChIInChI=1S/C4H8N2O3S/c1-2-10-4-3-5-9-6(4,7)8/h3-4,7H,2H2,1H3
InChIKeyQUYSQYZOKFPYHI-UHFFFAOYSA-N
XLogP0.70
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.19
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-2-hydroxy-2-oxido-3H-1,2,5-oxadiazol-2-ium?
The IUPAC name of 3-ethylsulfanyl-2-hydroxy-2-oxido-3H-1,2,5-oxadiazol-2-ium (CID 139670473) is 3-ethylsulfanyl-2-hydroxy-2-oxido-3H-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 3-ethylsulfanyl-2-hydroxy-2-oxido-3H-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 3-ethylsulfanyl-2-hydroxy-2-oxido-3H-1,2,5-oxadiazol-2-ium is CCSC1C=NO[N+]1([O-])O.
What is the InChIKey of 3-ethylsulfanyl-2-hydroxy-2-oxido-3H-1,2,5-oxadiazol-2-ium?
The InChIKey is QUYSQYZOKFPYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O3S/c1-2-10-4-3-5-9-6(4,7)8/h3-4,7H,2H2,1H3.
What are the key properties of 3-ethylsulfanyl-2-hydroxy-2-oxido-3H-1,2,5-oxadiazol-2-ium?
3-ethylsulfanyl-2-hydroxy-2-oxido-3H-1,2,5-oxadiazol-2-ium has a molecular weight of 164.19 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-2-hydroxy-2-oxido-3H-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 139670473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).