4-benzylsulfanyl-2-(trifluoromethyl)benzaldehyde

C15H11F3OS — CID 79018032

IUPAC4-benzylsulfanyl-2-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(SCc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C15H11F3OS/c16-15(17,18)14-8-13(7-6-12(14)9-19)20-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyVAUJDTQZJYBKOK-UHFFFAOYSA-N
MW296.31 g/mol
LogP4.81
Rot. Bonds4

About 4-benzylsulfanyl-2-(trifluoromethyl)benzaldehyde

4-benzylsulfanyl-2-(trifluoromethyl)benzaldehyde (PubChem CID 79018032) has the molecular formula C15H11F3OS and a molecular weight of 296.31 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-benzylsulfanyl-2-(trifluoromethyl)benzaldehyde
PubChem CID79018032
Molecular FormulaC15H11F3OS
Molecular Weight296.31 g/mol
Exact Mass296.05
IUPAC Name4-benzylsulfanyl-2-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(SCc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C15H11F3OS/c16-15(17,18)14-8-13(7-6-12(14)9-19)20-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyVAUJDTQZJYBKOK-UHFFFAOYSA-N
XLogP4.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 54.81
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 4-benzylsulfanyl-2-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-benzylsulfanyl-2-(trifluoromethyl)benzaldehyde (CID 79018032) is 4-benzylsulfanyl-2-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-benzylsulfanyl-2-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-benzylsulfanyl-2-(trifluoromethyl)benzaldehyde is O=Cc1ccc(SCc2ccccc2)cc1C(F)(F)F.
What is the InChIKey of 4-benzylsulfanyl-2-(trifluoromethyl)benzaldehyde?
The InChIKey is VAUJDTQZJYBKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3OS/c16-15(17,18)14-8-13(7-6-12(14)9-19)20-10-11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of 4-benzylsulfanyl-2-(trifluoromethyl)benzaldehyde?
4-benzylsulfanyl-2-(trifluoromethyl)benzaldehyde has a molecular weight of 296.31 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 79018032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).