2-(4-methylsulfanylpyrazol-1-yl)acetaldehyde

C6H8N2OS — CID 151877902

IUPAC2-(4-methylsulfanylpyrazol-1-yl)acetaldehyde
SMILESCSc1cnn(CC=O)c1
InChIInChI=1S/C6H8N2OS/c1-10-6-4-7-8(5-6)2-3-9/h3-5H,2H2,1H3
InChIKeySOBQPBNCMFAGNQ-UHFFFAOYSA-N
MW156.21 g/mol
LogP0.80
Rot. Bonds3

About 2-(4-methylsulfanylpyrazol-1-yl)acetaldehyde

2-(4-methylsulfanylpyrazol-1-yl)acetaldehyde (PubChem CID 151877902) has the molecular formula C6H8N2OS and a molecular weight of 156.21 g/mol. Its IUPAC name is 2-(4-methylsulfanylpyrazol-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(4-methylsulfanylpyrazol-1-yl)acetaldehyde
PubChem CID151877902
Molecular FormulaC6H8N2OS
Molecular Weight156.21 g/mol
Exact Mass156.04
IUPAC Name2-(4-methylsulfanylpyrazol-1-yl)acetaldehyde
SMILESCSc1cnn(CC=O)c1
InChIInChI=1S/C6H8N2OS/c1-10-6-4-7-8(5-6)2-3-9/h3-5H,2H2,1H3
InChIKeySOBQPBNCMFAGNQ-UHFFFAOYSA-N
XLogP0.80
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 50.80
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 2-(4-methylsulfanylpyrazol-1-yl)acetaldehyde?
The IUPAC name of 2-(4-methylsulfanylpyrazol-1-yl)acetaldehyde (CID 151877902) is 2-(4-methylsulfanylpyrazol-1-yl)acetaldehyde.
What is the SMILES notation for 2-(4-methylsulfanylpyrazol-1-yl)acetaldehyde?
The canonical SMILES for 2-(4-methylsulfanylpyrazol-1-yl)acetaldehyde is CSc1cnn(CC=O)c1.
What is the InChIKey of 2-(4-methylsulfanylpyrazol-1-yl)acetaldehyde?
The InChIKey is SOBQPBNCMFAGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2OS/c1-10-6-4-7-8(5-6)2-3-9/h3-5H,2H2,1H3.
What are the key properties of 2-(4-methylsulfanylpyrazol-1-yl)acetaldehyde?
2-(4-methylsulfanylpyrazol-1-yl)acetaldehyde has a molecular weight of 156.21 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylpyrazol-1-yl)acetaldehyde is sourced from PubChem (CID 151877902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).