3-(fluoromethyl)-2-oxido-4-phenyl-1,2,5-thiadiazol-2-ium

C9H7FN2OS — CID 162393144

IUPAC3-(fluoromethyl)-2-oxido-4-phenyl-1,2,5-thiadiazol-2-ium
SMILES[O-][n+]1snc(-c2ccccc2)c1CF
InChIInChI=1S/C9H7FN2OS/c10-6-8-9(11-14-12(8)13)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyVLAFRXIDQREEID-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.91
Rot. Bonds2

About 3-(fluoromethyl)-2-oxido-4-phenyl-1,2,5-thiadiazol-2-ium

3-(fluoromethyl)-2-oxido-4-phenyl-1,2,5-thiadiazol-2-ium (PubChem CID 162393144) has the molecular formula C9H7FN2OS and a molecular weight of 210.23 g/mol. Its IUPAC name is 3-(fluoromethyl)-2-oxido-4-phenyl-1,2,5-thiadiazol-2-ium.

Molecular Properties

Compound Name3-(fluoromethyl)-2-oxido-4-phenyl-1,2,5-thiadiazol-2-ium
PubChem CID162393144
Molecular FormulaC9H7FN2OS
Molecular Weight210.23 g/mol
Exact Mass210.03
IUPAC Name3-(fluoromethyl)-2-oxido-4-phenyl-1,2,5-thiadiazol-2-ium
SMILES[O-][n+]1snc(-c2ccccc2)c1CF
InChIInChI=1S/C9H7FN2OS/c10-6-8-9(11-14-12(8)13)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyVLAFRXIDQREEID-UHFFFAOYSA-N
XLogP1.91
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-2-oxido-4-phenyl-1,2,5-thiadiazol-2-ium?
The IUPAC name of 3-(fluoromethyl)-2-oxido-4-phenyl-1,2,5-thiadiazol-2-ium (CID 162393144) is 3-(fluoromethyl)-2-oxido-4-phenyl-1,2,5-thiadiazol-2-ium.
What is the SMILES notation for 3-(fluoromethyl)-2-oxido-4-phenyl-1,2,5-thiadiazol-2-ium?
The canonical SMILES for 3-(fluoromethyl)-2-oxido-4-phenyl-1,2,5-thiadiazol-2-ium is [O-][n+]1snc(-c2ccccc2)c1CF.
What is the InChIKey of 3-(fluoromethyl)-2-oxido-4-phenyl-1,2,5-thiadiazol-2-ium?
The InChIKey is VLAFRXIDQREEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2OS/c10-6-8-9(11-14-12(8)13)7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 3-(fluoromethyl)-2-oxido-4-phenyl-1,2,5-thiadiazol-2-ium?
3-(fluoromethyl)-2-oxido-4-phenyl-1,2,5-thiadiazol-2-ium has a molecular weight of 210.23 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-2-oxido-4-phenyl-1,2,5-thiadiazol-2-ium is sourced from PubChem (CID 162393144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).