3-naphthalen-2-ylsulfanyl-3-phenylpropanal

C19H16OS — CID 102327447

IUPAC3-naphthalen-2-ylsulfanyl-3-phenylpropanal
SMILESO=CCC(Sc1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C19H16OS/c20-13-12-19(16-7-2-1-3-8-16)21-18-11-10-15-6-4-5-9-17(15)14-18/h1-11,13-14,19H,12H2
InChIKeyAEOVUOJQUWKLMX-UHFFFAOYSA-N
MW292.40 g/mol
LogP5.26
Rot. Bonds5

About 3-naphthalen-2-ylsulfanyl-3-phenylpropanal

3-naphthalen-2-ylsulfanyl-3-phenylpropanal (PubChem CID 102327447) has the molecular formula C19H16OS and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-naphthalen-2-ylsulfanyl-3-phenylpropanal.

Molecular Properties

Compound Name3-naphthalen-2-ylsulfanyl-3-phenylpropanal
PubChem CID102327447
Molecular FormulaC19H16OS
Molecular Weight292.40 g/mol
Exact Mass292.09
IUPAC Name3-naphthalen-2-ylsulfanyl-3-phenylpropanal
SMILESO=CCC(Sc1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C19H16OS/c20-13-12-19(16-7-2-1-3-8-16)21-18-11-10-15-6-4-5-9-17(15)14-18/h1-11,13-14,19H,12H2
InChIKeyAEOVUOJQUWKLMX-UHFFFAOYSA-N
XLogP5.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.40
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-naphthalen-2-ylsulfanyl-3-phenylpropanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-2-ylsulfanyl-3-phenylpropanal?
The IUPAC name of 3-naphthalen-2-ylsulfanyl-3-phenylpropanal (CID 102327447) is 3-naphthalen-2-ylsulfanyl-3-phenylpropanal.
What is the SMILES notation for 3-naphthalen-2-ylsulfanyl-3-phenylpropanal?
The canonical SMILES for 3-naphthalen-2-ylsulfanyl-3-phenylpropanal is O=CCC(Sc1ccc2ccccc2c1)c1ccccc1.
What is the InChIKey of 3-naphthalen-2-ylsulfanyl-3-phenylpropanal?
The InChIKey is AEOVUOJQUWKLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16OS/c20-13-12-19(16-7-2-1-3-8-16)21-18-11-10-15-6-4-5-9-17(15)14-18/h1-11,13-14,19H,12H2.
What are the key properties of 3-naphthalen-2-ylsulfanyl-3-phenylpropanal?
3-naphthalen-2-ylsulfanyl-3-phenylpropanal has a molecular weight of 292.40 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-2-ylsulfanyl-3-phenylpropanal is sourced from PubChem (CID 102327447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).