1-oxido-5-[(E)-2-phenylsulfanylethenyl]-2,1,3-benzoxadiazol-1-ium

C14H10N2O2S — CID 23730359

IUPAC1-oxido-5-[(E)-2-phenylsulfanylethenyl]-2,1,3-benzoxadiazol-1-ium
SMILES[O-][n+]1onc2cc(/C=C/Sc3ccccc3)ccc21
InChIInChI=1S/C14H10N2O2S/c17-16-14-7-6-11(10-13(14)15-18-16)8-9-19-12-4-2-1-3-5-12/h1-10H/b9-8+
InChIKeySPRPDKXIOIYUQE-CMDGGOBGSA-N
MW270.31 g/mol
LogP3.22
Rot. Bonds3

About 1-oxido-5-[(E)-2-phenylsulfanylethenyl]-2,1,3-benzoxadiazol-1-ium

1-oxido-5-[(E)-2-phenylsulfanylethenyl]-2,1,3-benzoxadiazol-1-ium (PubChem CID 23730359) has the molecular formula C14H10N2O2S and a molecular weight of 270.31 g/mol. Its IUPAC name is 1-oxido-5-[(E)-2-phenylsulfanylethenyl]-2,1,3-benzoxadiazol-1-ium.

Molecular Properties

Compound Name1-oxido-5-[(E)-2-phenylsulfanylethenyl]-2,1,3-benzoxadiazol-1-ium
PubChem CID23730359
Molecular FormulaC14H10N2O2S
Molecular Weight270.31 g/mol
Exact Mass270.05
IUPAC Name1-oxido-5-[(E)-2-phenylsulfanylethenyl]-2,1,3-benzoxadiazol-1-ium
SMILES[O-][n+]1onc2cc(/C=C/Sc3ccccc3)ccc21
InChIInChI=1S/C14H10N2O2S/c17-16-14-7-6-11(10-13(14)15-18-16)8-9-19-12-4-2-1-3-5-12/h1-10H/b9-8+
InChIKeySPRPDKXIOIYUQE-CMDGGOBGSA-N
XLogP3.22
TPSA52.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-oxido-5-[(E)-2-phenylsulfanylethenyl]-2,1,3-benzoxadiazol-1-ium?
The IUPAC name of 1-oxido-5-[(E)-2-phenylsulfanylethenyl]-2,1,3-benzoxadiazol-1-ium (CID 23730359) is 1-oxido-5-[(E)-2-phenylsulfanylethenyl]-2,1,3-benzoxadiazol-1-ium.
What is the SMILES notation for 1-oxido-5-[(E)-2-phenylsulfanylethenyl]-2,1,3-benzoxadiazol-1-ium?
The canonical SMILES for 1-oxido-5-[(E)-2-phenylsulfanylethenyl]-2,1,3-benzoxadiazol-1-ium is [O-][n+]1onc2cc(/C=C/Sc3ccccc3)ccc21.
What is the InChIKey of 1-oxido-5-[(E)-2-phenylsulfanylethenyl]-2,1,3-benzoxadiazol-1-ium?
The InChIKey is SPRPDKXIOIYUQE-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H10N2O2S/c17-16-14-7-6-11(10-13(14)15-18-16)8-9-19-12-4-2-1-3-5-12/h1-10H/b9-8+.
What are the key properties of 1-oxido-5-[(E)-2-phenylsulfanylethenyl]-2,1,3-benzoxadiazol-1-ium?
1-oxido-5-[(E)-2-phenylsulfanylethenyl]-2,1,3-benzoxadiazol-1-ium has a molecular weight of 270.31 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-5-[(E)-2-phenylsulfanylethenyl]-2,1,3-benzoxadiazol-1-ium is sourced from PubChem (CID 23730359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).