2-phenylsulfanylnonanal

C15H22OS — CID 14224247

IUPAC2-phenylsulfanylnonanal
SMILESCCCCCCCC(C=O)Sc1ccccc1
InChIInChI=1S/C15H22OS/c1-2-3-4-5-7-12-15(13-16)17-14-10-8-6-9-11-14/h6,8-11,13,15H,2-5,7,12H2,1H3
InChIKeyISIRACMJVZTIHM-UHFFFAOYSA-N
MW250.41 g/mol
LogP4.71
Rot. Bonds9

About 2-phenylsulfanylnonanal

2-phenylsulfanylnonanal (PubChem CID 14224247) has the molecular formula C15H22OS and a molecular weight of 250.41 g/mol. Its IUPAC name is 2-phenylsulfanylnonanal.

Molecular Properties

Compound Name2-phenylsulfanylnonanal
PubChem CID14224247
Molecular FormulaC15H22OS
Molecular Weight250.41 g/mol
Exact Mass250.14
IUPAC Name2-phenylsulfanylnonanal
SMILESCCCCCCCC(C=O)Sc1ccccc1
InChIInChI=1S/C15H22OS/c1-2-3-4-5-7-12-15(13-16)17-14-10-8-6-9-11-14/h6,8-11,13,15H,2-5,7,12H2,1H3
InChIKeyISIRACMJVZTIHM-UHFFFAOYSA-N
XLogP4.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-phenylsulfanylnonanal?
The IUPAC name of 2-phenylsulfanylnonanal (CID 14224247) is 2-phenylsulfanylnonanal.
What is the SMILES notation for 2-phenylsulfanylnonanal?
The canonical SMILES for 2-phenylsulfanylnonanal is CCCCCCCC(C=O)Sc1ccccc1.
What is the InChIKey of 2-phenylsulfanylnonanal?
The InChIKey is ISIRACMJVZTIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22OS/c1-2-3-4-5-7-12-15(13-16)17-14-10-8-6-9-11-14/h6,8-11,13,15H,2-5,7,12H2,1H3.
What are the key properties of 2-phenylsulfanylnonanal?
2-phenylsulfanylnonanal has a molecular weight of 250.41 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylnonanal is sourced from PubChem (CID 14224247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).