4-methylsulfanylpyridine-3-carbaldehyde

C7H7NOS — CID 12956352

IUPAC4-methylsulfanylpyridine-3-carbaldehyde
SMILESCSc1ccncc1C=O
InChIInChI=1S/C7H7NOS/c1-10-7-2-3-8-4-6(7)5-9/h2-5H,1H3
InChIKeyHBOKKMVLNKZRBT-UHFFFAOYSA-N
MW153.21 g/mol
LogP1.62
Rot. Bonds2

About 4-methylsulfanylpyridine-3-carbaldehyde

4-methylsulfanylpyridine-3-carbaldehyde (PubChem CID 12956352) has the molecular formula C7H7NOS and a molecular weight of 153.21 g/mol. Its IUPAC name is 4-methylsulfanylpyridine-3-carbaldehyde.

Molecular Properties

Compound Name4-methylsulfanylpyridine-3-carbaldehyde
PubChem CID12956352
Molecular FormulaC7H7NOS
Molecular Weight153.21 g/mol
Exact Mass153.02
IUPAC Name4-methylsulfanylpyridine-3-carbaldehyde
SMILESCSc1ccncc1C=O
InChIInChI=1S/C7H7NOS/c1-10-7-2-3-8-4-6(7)5-9/h2-5H,1H3
InChIKeyHBOKKMVLNKZRBT-UHFFFAOYSA-N
XLogP1.62
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.21
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methylsulfanylpyridine-3-carbaldehyde?
The IUPAC name of 4-methylsulfanylpyridine-3-carbaldehyde (CID 12956352) is 4-methylsulfanylpyridine-3-carbaldehyde.
What is the SMILES notation for 4-methylsulfanylpyridine-3-carbaldehyde?
The canonical SMILES for 4-methylsulfanylpyridine-3-carbaldehyde is CSc1ccncc1C=O.
What is the InChIKey of 4-methylsulfanylpyridine-3-carbaldehyde?
The InChIKey is HBOKKMVLNKZRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NOS/c1-10-7-2-3-8-4-6(7)5-9/h2-5H,1H3.
What are the key properties of 4-methylsulfanylpyridine-3-carbaldehyde?
4-methylsulfanylpyridine-3-carbaldehyde has a molecular weight of 153.21 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanylpyridine-3-carbaldehyde is sourced from PubChem (CID 12956352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).