4-chloro-3-phenylthiadiazol-3-ium-5-olate

C8H5ClN2OS — CID 3718840

IUPAC4-chloro-3-phenylthiadiazol-3-ium-5-olate
SMILES[O-]c1sn[n+](-c2ccccc2)c1Cl
InChIInChI=1S/C8H5ClN2OS/c9-7-8(12)13-10-11(7)6-4-2-1-3-5-6/h1-5H
InChIKeyWAZMUHPSHAXBLM-UHFFFAOYSA-N
MW212.66 g/mol
LogP1.15
Rot. Bonds1

About 4-chloro-3-phenylthiadiazol-3-ium-5-olate

4-chloro-3-phenylthiadiazol-3-ium-5-olate (PubChem CID 3718840) has the molecular formula C8H5ClN2OS and a molecular weight of 212.66 g/mol. Its IUPAC name is 4-chloro-3-phenylthiadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-chloro-3-phenylthiadiazol-3-ium-5-olate
PubChem CID3718840
Molecular FormulaC8H5ClN2OS
Molecular Weight212.66 g/mol
Exact Mass211.98
IUPAC Name4-chloro-3-phenylthiadiazol-3-ium-5-olate
SMILES[O-]c1sn[n+](-c2ccccc2)c1Cl
InChIInChI=1S/C8H5ClN2OS/c9-7-8(12)13-10-11(7)6-4-2-1-3-5-6/h1-5H
InChIKeyWAZMUHPSHAXBLM-UHFFFAOYSA-N
XLogP1.15
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.66
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-phenylthiadiazol-3-ium-5-olate?
The IUPAC name of 4-chloro-3-phenylthiadiazol-3-ium-5-olate (CID 3718840) is 4-chloro-3-phenylthiadiazol-3-ium-5-olate.
What is the SMILES notation for 4-chloro-3-phenylthiadiazol-3-ium-5-olate?
The canonical SMILES for 4-chloro-3-phenylthiadiazol-3-ium-5-olate is [O-]c1sn[n+](-c2ccccc2)c1Cl.
What is the InChIKey of 4-chloro-3-phenylthiadiazol-3-ium-5-olate?
The InChIKey is WAZMUHPSHAXBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2OS/c9-7-8(12)13-10-11(7)6-4-2-1-3-5-6/h1-5H.
What are the key properties of 4-chloro-3-phenylthiadiazol-3-ium-5-olate?
4-chloro-3-phenylthiadiazol-3-ium-5-olate has a molecular weight of 212.66 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-phenylthiadiazol-3-ium-5-olate is sourced from PubChem (CID 3718840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).