2-naphthalen-2-ylsulfanylpropanal

C13H12OS — CID 165440090

IUPAC2-naphthalen-2-ylsulfanylpropanal
SMILESCC(C=O)Sc1ccc2ccccc2c1
InChIInChI=1S/C13H12OS/c1-10(9-14)15-13-7-6-11-4-2-3-5-12(11)8-13/h2-10H,1H3
InChIKeyXSNMFJAWVJKLIU-UHFFFAOYSA-N
MW216.31 g/mol
LogP3.52
Rot. Bonds3

About 2-naphthalen-2-ylsulfanylpropanal

2-naphthalen-2-ylsulfanylpropanal (PubChem CID 165440090) has the molecular formula C13H12OS and a molecular weight of 216.31 g/mol. Its IUPAC name is 2-naphthalen-2-ylsulfanylpropanal.

Molecular Properties

Compound Name2-naphthalen-2-ylsulfanylpropanal
PubChem CID165440090
Molecular FormulaC13H12OS
Molecular Weight216.31 g/mol
Exact Mass216.06
IUPAC Name2-naphthalen-2-ylsulfanylpropanal
SMILESCC(C=O)Sc1ccc2ccccc2c1
InChIInChI=1S/C13H12OS/c1-10(9-14)15-13-7-6-11-4-2-3-5-12(11)8-13/h2-10H,1H3
InChIKeyXSNMFJAWVJKLIU-UHFFFAOYSA-N
XLogP3.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-naphthalen-2-ylsulfanylpropanal?
The IUPAC name of 2-naphthalen-2-ylsulfanylpropanal (CID 165440090) is 2-naphthalen-2-ylsulfanylpropanal.
What is the SMILES notation for 2-naphthalen-2-ylsulfanylpropanal?
The canonical SMILES for 2-naphthalen-2-ylsulfanylpropanal is CC(C=O)Sc1ccc2ccccc2c1.
What is the InChIKey of 2-naphthalen-2-ylsulfanylpropanal?
The InChIKey is XSNMFJAWVJKLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12OS/c1-10(9-14)15-13-7-6-11-4-2-3-5-12(11)8-13/h2-10H,1H3.
What are the key properties of 2-naphthalen-2-ylsulfanylpropanal?
2-naphthalen-2-ylsulfanylpropanal has a molecular weight of 216.31 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-2-ylsulfanylpropanal is sourced from PubChem (CID 165440090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).