3-methylsulfanyl-1,2,4-thiadiazole-5-carbaldehyde

C4H4N2OS2 — CID 83872970

IUPAC3-methylsulfanyl-1,2,4-thiadiazole-5-carbaldehyde
SMILESCSc1nsc(C=O)n1
InChIInChI=1S/C4H4N2OS2/c1-8-4-5-3(2-7)9-6-4/h2H,1H3
InChIKeyBEXWQHBHEOYKKR-UHFFFAOYSA-N
MW160.22 g/mol
LogP1.07
Rot. Bonds2

About 3-methylsulfanyl-1,2,4-thiadiazole-5-carbaldehyde

3-methylsulfanyl-1,2,4-thiadiazole-5-carbaldehyde (PubChem CID 83872970) has the molecular formula C4H4N2OS2 and a molecular weight of 160.22 g/mol. Its IUPAC name is 3-methylsulfanyl-1,2,4-thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name3-methylsulfanyl-1,2,4-thiadiazole-5-carbaldehyde
PubChem CID83872970
Molecular FormulaC4H4N2OS2
Molecular Weight160.22 g/mol
Exact Mass159.98
IUPAC Name3-methylsulfanyl-1,2,4-thiadiazole-5-carbaldehyde
SMILESCSc1nsc(C=O)n1
InChIInChI=1S/C4H4N2OS2/c1-8-4-5-3(2-7)9-6-4/h2H,1H3
InChIKeyBEXWQHBHEOYKKR-UHFFFAOYSA-N
XLogP1.07
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 51.07
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 3-methylsulfanyl-1,2,4-thiadiazole-5-carbaldehyde?
The IUPAC name of 3-methylsulfanyl-1,2,4-thiadiazole-5-carbaldehyde (CID 83872970) is 3-methylsulfanyl-1,2,4-thiadiazole-5-carbaldehyde.
What is the SMILES notation for 3-methylsulfanyl-1,2,4-thiadiazole-5-carbaldehyde?
The canonical SMILES for 3-methylsulfanyl-1,2,4-thiadiazole-5-carbaldehyde is CSc1nsc(C=O)n1.
What is the InChIKey of 3-methylsulfanyl-1,2,4-thiadiazole-5-carbaldehyde?
The InChIKey is BEXWQHBHEOYKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2OS2/c1-8-4-5-3(2-7)9-6-4/h2H,1H3.
What are the key properties of 3-methylsulfanyl-1,2,4-thiadiazole-5-carbaldehyde?
3-methylsulfanyl-1,2,4-thiadiazole-5-carbaldehyde has a molecular weight of 160.22 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1,2,4-thiadiazole-5-carbaldehyde is sourced from PubChem (CID 83872970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).