5-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde

C13H9F3O2S — CID 169336019

IUPAC5-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde
SMILESCSc1ccc(C(F)(F)F)cc1-c1ccc(C=O)o1
InChIInChI=1S/C13H9F3O2S/c1-19-12-5-2-8(13(14,15)16)6-10(12)11-4-3-9(7-17)18-11/h2-7H,1H3
InChIKeyDUMZRYIWSZHWRR-UHFFFAOYSA-N
MW286.27 g/mol
LogP4.50
Rot. Bonds3

About 5-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde

5-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde (PubChem CID 169336019) has the molecular formula C13H9F3O2S and a molecular weight of 286.27 g/mol. Its IUPAC name is 5-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde
PubChem CID169336019
Molecular FormulaC13H9F3O2S
Molecular Weight286.27 g/mol
Exact Mass286.03
IUPAC Name5-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde
SMILESCSc1ccc(C(F)(F)F)cc1-c1ccc(C=O)o1
InChIInChI=1S/C13H9F3O2S/c1-19-12-5-2-8(13(14,15)16)6-10(12)11-4-3-9(7-17)18-11/h2-7H,1H3
InChIKeyDUMZRYIWSZHWRR-UHFFFAOYSA-N
XLogP4.50
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde?
The IUPAC name of 5-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde (CID 169336019) is 5-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde is CSc1ccc(C(F)(F)F)cc1-c1ccc(C=O)o1.
What is the InChIKey of 5-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde?
The InChIKey is DUMZRYIWSZHWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O2S/c1-19-12-5-2-8(13(14,15)16)6-10(12)11-4-3-9(7-17)18-11/h2-7H,1H3.
What are the key properties of 5-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde?
5-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde has a molecular weight of 286.27 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]furan-2-carbaldehyde is sourced from PubChem (CID 169336019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).