3-oxido-5-thiophen-2-yl-3H-1,3,4-oxadiazol-3-ium-2-one

C6H4N2O3S — CID 155019240

IUPAC3-oxido-5-thiophen-2-yl-3H-1,3,4-oxadiazol-3-ium-2-one
SMILESO=C1OC(c2cccs2)=N[NH+]1[O-]
InChIInChI=1S/C6H4N2O3S/c9-6-8(10)7-5(11-6)4-2-1-3-12-4/h1-3,8H
InChIKeyXIGDHUHZQBBRTQ-UHFFFAOYSA-N
MW184.18 g/mol
LogP-0.06
Rot. Bonds1

About 3-oxido-5-thiophen-2-yl-3H-1,3,4-oxadiazol-3-ium-2-one

3-oxido-5-thiophen-2-yl-3H-1,3,4-oxadiazol-3-ium-2-one (PubChem CID 155019240) has the molecular formula C6H4N2O3S and a molecular weight of 184.18 g/mol. Its IUPAC name is 3-oxido-5-thiophen-2-yl-3H-1,3,4-oxadiazol-3-ium-2-one.

Molecular Properties

Compound Name3-oxido-5-thiophen-2-yl-3H-1,3,4-oxadiazol-3-ium-2-one
PubChem CID155019240
Molecular FormulaC6H4N2O3S
Molecular Weight184.18 g/mol
Exact Mass183.99
IUPAC Name3-oxido-5-thiophen-2-yl-3H-1,3,4-oxadiazol-3-ium-2-one
SMILESO=C1OC(c2cccs2)=N[NH+]1[O-]
InChIInChI=1S/C6H4N2O3S/c9-6-8(10)7-5(11-6)4-2-1-3-12-4/h1-3,8H
InChIKeyXIGDHUHZQBBRTQ-UHFFFAOYSA-N
XLogP-0.06
TPSA66.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.18
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-oxido-5-thiophen-2-yl-3H-1,3,4-oxadiazol-3-ium-2-one?
The IUPAC name of 3-oxido-5-thiophen-2-yl-3H-1,3,4-oxadiazol-3-ium-2-one (CID 155019240) is 3-oxido-5-thiophen-2-yl-3H-1,3,4-oxadiazol-3-ium-2-one.
What is the SMILES notation for 3-oxido-5-thiophen-2-yl-3H-1,3,4-oxadiazol-3-ium-2-one?
The canonical SMILES for 3-oxido-5-thiophen-2-yl-3H-1,3,4-oxadiazol-3-ium-2-one is O=C1OC(c2cccs2)=N[NH+]1[O-].
What is the InChIKey of 3-oxido-5-thiophen-2-yl-3H-1,3,4-oxadiazol-3-ium-2-one?
The InChIKey is XIGDHUHZQBBRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O3S/c9-6-8(10)7-5(11-6)4-2-1-3-12-4/h1-3,8H.
What are the key properties of 3-oxido-5-thiophen-2-yl-3H-1,3,4-oxadiazol-3-ium-2-one?
3-oxido-5-thiophen-2-yl-3H-1,3,4-oxadiazol-3-ium-2-one has a molecular weight of 184.18 g/mol, XLogP of -0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxido-5-thiophen-2-yl-3H-1,3,4-oxadiazol-3-ium-2-one is sourced from PubChem (CID 155019240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).