2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde

C9H6N2OS2 — CID 63802023

IUPAC2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde
SMILESO=Cc1ccccc1Sc1nncs1
InChIInChI=1S/C9H6N2OS2/c12-5-7-3-1-2-4-8(7)14-9-11-10-6-13-9/h1-6H
InChIKeyFCFKCOORXAFQTO-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.50
Rot. Bonds3

About 2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde

2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde (PubChem CID 63802023) has the molecular formula C9H6N2OS2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde
PubChem CID63802023
Molecular FormulaC9H6N2OS2
Molecular Weight222.29 g/mol
Exact Mass221.99
IUPAC Name2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde
SMILESO=Cc1ccccc1Sc1nncs1
InChIInChI=1S/C9H6N2OS2/c12-5-7-3-1-2-4-8(7)14-9-11-10-6-13-9/h1-6H
InChIKeyFCFKCOORXAFQTO-UHFFFAOYSA-N
XLogP2.50
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde?
The IUPAC name of 2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde (CID 63802023) is 2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde.
What is the SMILES notation for 2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde?
The canonical SMILES for 2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde is O=Cc1ccccc1Sc1nncs1.
What is the InChIKey of 2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde?
The InChIKey is FCFKCOORXAFQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2OS2/c12-5-7-3-1-2-4-8(7)14-9-11-10-6-13-9/h1-6H.
What are the key properties of 2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde?
2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde has a molecular weight of 222.29 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde is sourced from PubChem (CID 63802023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).