4-(thiadiazol-4-yl)benzaldehyde

C9H6N2OS — CID 2776453

IUPAC4-(thiadiazol-4-yl)benzaldehyde
SMILESO=Cc1ccc(-c2csnn2)cc1
InChIInChI=1S/C9H6N2OS/c12-5-7-1-3-8(4-2-7)9-6-13-11-10-9/h1-6H
InChIKeyKCYKKBNXHITUOU-UHFFFAOYSA-N
MW190.23 g/mol
LogP2.02
Rot. Bonds2

About 4-(thiadiazol-4-yl)benzaldehyde

4-(thiadiazol-4-yl)benzaldehyde (PubChem CID 2776453) has the molecular formula C9H6N2OS and a molecular weight of 190.23 g/mol. Its IUPAC name is 4-(thiadiazol-4-yl)benzaldehyde.

Molecular Properties

Compound Name4-(thiadiazol-4-yl)benzaldehyde
PubChem CID2776453
Molecular FormulaC9H6N2OS
Molecular Weight190.23 g/mol
Exact Mass190.02
IUPAC Name4-(thiadiazol-4-yl)benzaldehyde
SMILESO=Cc1ccc(-c2csnn2)cc1
InChIInChI=1S/C9H6N2OS/c12-5-7-1-3-8(4-2-7)9-6-13-11-10-9/h1-6H
InChIKeyKCYKKBNXHITUOU-UHFFFAOYSA-N
XLogP2.02
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.23
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(thiadiazol-4-yl)benzaldehyde?
The IUPAC name of 4-(thiadiazol-4-yl)benzaldehyde (CID 2776453) is 4-(thiadiazol-4-yl)benzaldehyde.
What is the SMILES notation for 4-(thiadiazol-4-yl)benzaldehyde?
The canonical SMILES for 4-(thiadiazol-4-yl)benzaldehyde is O=Cc1ccc(-c2csnn2)cc1.
What is the InChIKey of 4-(thiadiazol-4-yl)benzaldehyde?
The InChIKey is KCYKKBNXHITUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2OS/c12-5-7-1-3-8(4-2-7)9-6-13-11-10-9/h1-6H.
What are the key properties of 4-(thiadiazol-4-yl)benzaldehyde?
4-(thiadiazol-4-yl)benzaldehyde has a molecular weight of 190.23 g/mol, XLogP of 2.02, 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)benzaldehyde is sourced from PubChem (CID 2776453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).