4-(thiadiazol-4-yl)benzoyl chloride

C9H5ClN2OS — CID 2776452

IUPAC4-(thiadiazol-4-yl)benzoyl chloride
SMILESO=C(Cl)c1ccc(-c2csnn2)cc1
InChIInChI=1S/C9H5ClN2OS/c10-9(13)7-3-1-6(2-4-7)8-5-14-12-11-8/h1-5H
InChIKeySZZWMNJQWMQKRY-UHFFFAOYSA-N
MW224.67 g/mol
LogP2.58
Rot. Bonds2

About 4-(thiadiazol-4-yl)benzoyl chloride

4-(thiadiazol-4-yl)benzoyl chloride (PubChem CID 2776452) has the molecular formula C9H5ClN2OS and a molecular weight of 224.67 g/mol. Its IUPAC name is 4-(thiadiazol-4-yl)benzoyl chloride.

Molecular Properties

Compound Name4-(thiadiazol-4-yl)benzoyl chloride
PubChem CID2776452
Molecular FormulaC9H5ClN2OS
Molecular Weight224.67 g/mol
Exact Mass223.98
IUPAC Name4-(thiadiazol-4-yl)benzoyl chloride
SMILESO=C(Cl)c1ccc(-c2csnn2)cc1
InChIInChI=1S/C9H5ClN2OS/c10-9(13)7-3-1-6(2-4-7)8-5-14-12-11-8/h1-5H
InChIKeySZZWMNJQWMQKRY-UHFFFAOYSA-N
XLogP2.58
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.67
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(thiadiazol-4-yl)benzoyl chloride?
The IUPAC name of 4-(thiadiazol-4-yl)benzoyl chloride (CID 2776452) is 4-(thiadiazol-4-yl)benzoyl chloride.
What is the SMILES notation for 4-(thiadiazol-4-yl)benzoyl chloride?
The canonical SMILES for 4-(thiadiazol-4-yl)benzoyl chloride is O=C(Cl)c1ccc(-c2csnn2)cc1.
What is the InChIKey of 4-(thiadiazol-4-yl)benzoyl chloride?
The InChIKey is SZZWMNJQWMQKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2OS/c10-9(13)7-3-1-6(2-4-7)8-5-14-12-11-8/h1-5H.
What are the key properties of 4-(thiadiazol-4-yl)benzoyl chloride?
4-(thiadiazol-4-yl)benzoyl chloride has a molecular weight of 224.67 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thiadiazol-4-yl)benzoyl chloride is sourced from PubChem (CID 2776452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).