6-ethylsulfanylpyridine-3-carbaldehyde

C8H9NOS — CID 80639990

IUPAC6-ethylsulfanylpyridine-3-carbaldehyde
SMILESCCSc1ccc(C=O)cn1
InChIInChI=1S/C8H9NOS/c1-2-11-8-4-3-7(6-10)5-9-8/h3-6H,2H2,1H3
InChIKeyZXLRFKKRRQZUHF-UHFFFAOYSA-N
MW167.23 g/mol
LogP2.01
Rot. Bonds3

About 6-ethylsulfanylpyridine-3-carbaldehyde

6-ethylsulfanylpyridine-3-carbaldehyde (PubChem CID 80639990) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is 6-ethylsulfanylpyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-ethylsulfanylpyridine-3-carbaldehyde
PubChem CID80639990
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name6-ethylsulfanylpyridine-3-carbaldehyde
SMILESCCSc1ccc(C=O)cn1
InChIInChI=1S/C8H9NOS/c1-2-11-8-4-3-7(6-10)5-9-8/h3-6H,2H2,1H3
InChIKeyZXLRFKKRRQZUHF-UHFFFAOYSA-N
XLogP2.01
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 52.01
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 6-ethylsulfanylpyridine-3-carbaldehyde?
The IUPAC name of 6-ethylsulfanylpyridine-3-carbaldehyde (CID 80639990) is 6-ethylsulfanylpyridine-3-carbaldehyde.
What is the SMILES notation for 6-ethylsulfanylpyridine-3-carbaldehyde?
The canonical SMILES for 6-ethylsulfanylpyridine-3-carbaldehyde is CCSc1ccc(C=O)cn1.
What is the InChIKey of 6-ethylsulfanylpyridine-3-carbaldehyde?
The InChIKey is ZXLRFKKRRQZUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c1-2-11-8-4-3-7(6-10)5-9-8/h3-6H,2H2,1H3.
What are the key properties of 6-ethylsulfanylpyridine-3-carbaldehyde?
6-ethylsulfanylpyridine-3-carbaldehyde has a molecular weight of 167.23 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfanylpyridine-3-carbaldehyde is sourced from PubChem (CID 80639990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).