3-isoquinolin-1-ylsulfanylpropanal

C12H11NOS — CID 165440545

IUPAC3-isoquinolin-1-ylsulfanylpropanal
SMILESO=CCCSc1nccc2ccccc12
InChIInChI=1S/C12H11NOS/c14-8-3-9-15-12-11-5-2-1-4-10(11)6-7-13-12/h1-2,4-8H,3,9H2
InChIKeyYQANPLVQWCYASH-UHFFFAOYSA-N
MW217.29 g/mol
LogP2.92
Rot. Bonds4

About 3-isoquinolin-1-ylsulfanylpropanal

3-isoquinolin-1-ylsulfanylpropanal (PubChem CID 165440545) has the molecular formula C12H11NOS and a molecular weight of 217.29 g/mol. Its IUPAC name is 3-isoquinolin-1-ylsulfanylpropanal.

Molecular Properties

Compound Name3-isoquinolin-1-ylsulfanylpropanal
PubChem CID165440545
Molecular FormulaC12H11NOS
Molecular Weight217.29 g/mol
Exact Mass217.06
IUPAC Name3-isoquinolin-1-ylsulfanylpropanal
SMILESO=CCCSc1nccc2ccccc12
InChIInChI=1S/C12H11NOS/c14-8-3-9-15-12-11-5-2-1-4-10(11)6-7-13-12/h1-2,4-8H,3,9H2
InChIKeyYQANPLVQWCYASH-UHFFFAOYSA-N
XLogP2.92
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-1-ylsulfanylpropanal?
The IUPAC name of 3-isoquinolin-1-ylsulfanylpropanal (CID 165440545) is 3-isoquinolin-1-ylsulfanylpropanal.
What is the SMILES notation for 3-isoquinolin-1-ylsulfanylpropanal?
The canonical SMILES for 3-isoquinolin-1-ylsulfanylpropanal is O=CCCSc1nccc2ccccc12.
What is the InChIKey of 3-isoquinolin-1-ylsulfanylpropanal?
The InChIKey is YQANPLVQWCYASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NOS/c14-8-3-9-15-12-11-5-2-1-4-10(11)6-7-13-12/h1-2,4-8H,3,9H2.
What are the key properties of 3-isoquinolin-1-ylsulfanylpropanal?
3-isoquinolin-1-ylsulfanylpropanal has a molecular weight of 217.29 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-1-ylsulfanylpropanal is sourced from PubChem (CID 165440545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).