2-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzaldehyde

C15H11F3OS — CID 18668951

IUPAC2-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzaldehyde
SMILESCc1ccc(Sc2ccc(C(F)(F)F)cc2C=O)cc1
InChIInChI=1S/C15H11F3OS/c1-10-2-5-13(6-3-10)20-14-7-4-12(15(16,17)18)8-11(14)9-19/h2-9H,1H3
InChIKeyKXLCBZMAMPYFCO-UHFFFAOYSA-N
MW296.31 g/mol
LogP4.98
Rot. Bonds3

About 2-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzaldehyde

2-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzaldehyde (PubChem CID 18668951) has the molecular formula C15H11F3OS and a molecular weight of 296.31 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzaldehyde
PubChem CID18668951
Molecular FormulaC15H11F3OS
Molecular Weight296.31 g/mol
Exact Mass296.05
IUPAC Name2-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzaldehyde
SMILESCc1ccc(Sc2ccc(C(F)(F)F)cc2C=O)cc1
InChIInChI=1S/C15H11F3OS/c1-10-2-5-13(6-3-10)20-14-7-4-12(15(16,17)18)8-11(14)9-19/h2-9H,1H3
InChIKeyKXLCBZMAMPYFCO-UHFFFAOYSA-N
XLogP4.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 54.98
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-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzaldehyde (CID 18668951) is 2-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzaldehyde is Cc1ccc(Sc2ccc(C(F)(F)F)cc2C=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzaldehyde?
The InChIKey is KXLCBZMAMPYFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3OS/c1-10-2-5-13(6-3-10)20-14-7-4-12(15(16,17)18)8-11(14)9-19/h2-9H,1H3.
What are the key properties of 2-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzaldehyde?
2-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzaldehyde has a molecular weight of 296.31 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 18668951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).