1-propyl-2-sulfanylidenepyridine-3-carbaldehyde

C9H11NOS — CID 6422198

IUPAC1-propyl-2-sulfanylidenepyridine-3-carbaldehyde
SMILESCCCn1cccc(C=O)c1=S
InChIInChI=1S/C9H11NOS/c1-2-5-10-6-3-4-8(7-11)9(10)12/h3-4,6-7H,2,5H2,1H3
InChIKeyLXEUBHASLFCXRO-UHFFFAOYSA-N
MW181.26 g/mol
LogP2.44
Rot. Bonds3

About 1-propyl-2-sulfanylidenepyridine-3-carbaldehyde

1-propyl-2-sulfanylidenepyridine-3-carbaldehyde (PubChem CID 6422198) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 1-propyl-2-sulfanylidenepyridine-3-carbaldehyde.

Molecular Properties

Compound Name1-propyl-2-sulfanylidenepyridine-3-carbaldehyde
PubChem CID6422198
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name1-propyl-2-sulfanylidenepyridine-3-carbaldehyde
SMILESCCCn1cccc(C=O)c1=S
InChIInChI=1S/C9H11NOS/c1-2-5-10-6-3-4-8(7-11)9(10)12/h3-4,6-7H,2,5H2,1H3
InChIKeyLXEUBHASLFCXRO-UHFFFAOYSA-N
XLogP2.44
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-2-sulfanylidenepyridine-3-carbaldehyde?
The IUPAC name of 1-propyl-2-sulfanylidenepyridine-3-carbaldehyde (CID 6422198) is 1-propyl-2-sulfanylidenepyridine-3-carbaldehyde.
What is the SMILES notation for 1-propyl-2-sulfanylidenepyridine-3-carbaldehyde?
The canonical SMILES for 1-propyl-2-sulfanylidenepyridine-3-carbaldehyde is CCCn1cccc(C=O)c1=S.
What is the InChIKey of 1-propyl-2-sulfanylidenepyridine-3-carbaldehyde?
The InChIKey is LXEUBHASLFCXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-2-5-10-6-3-4-8(7-11)9(10)12/h3-4,6-7H,2,5H2,1H3.
What are the key properties of 1-propyl-2-sulfanylidenepyridine-3-carbaldehyde?
1-propyl-2-sulfanylidenepyridine-3-carbaldehyde has a molecular weight of 181.26 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-2-sulfanylidenepyridine-3-carbaldehyde is sourced from PubChem (CID 6422198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).