3-[2-(trifluoromethylsulfanyl)phenyl]propanal

C10H9F3OS — CID 166641171

IUPAC3-[2-(trifluoromethylsulfanyl)phenyl]propanal
SMILESO=CCCc1ccccc1SC(F)(F)F
InChIInChI=1S/C10H9F3OS/c11-10(12,13)15-9-6-2-1-4-8(9)5-3-7-14/h1-2,4,6-7H,3,5H2
InChIKeyWPJUUDNOCWSAEO-UHFFFAOYSA-N
MW234.24 g/mol
LogP3.43
Rot. Bonds4

About 3-[2-(trifluoromethylsulfanyl)phenyl]propanal

3-[2-(trifluoromethylsulfanyl)phenyl]propanal (PubChem CID 166641171) has the molecular formula C10H9F3OS and a molecular weight of 234.24 g/mol. Its IUPAC name is 3-[2-(trifluoromethylsulfanyl)phenyl]propanal.

Molecular Properties

Compound Name3-[2-(trifluoromethylsulfanyl)phenyl]propanal
PubChem CID166641171
Molecular FormulaC10H9F3OS
Molecular Weight234.24 g/mol
Exact Mass234.03
IUPAC Name3-[2-(trifluoromethylsulfanyl)phenyl]propanal
SMILESO=CCCc1ccccc1SC(F)(F)F
InChIInChI=1S/C10H9F3OS/c11-10(12,13)15-9-6-2-1-4-8(9)5-3-7-14/h1-2,4,6-7H,3,5H2
InChIKeyWPJUUDNOCWSAEO-UHFFFAOYSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 53.43
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 3-[2-(trifluoromethylsulfanyl)phenyl]propanal?
The IUPAC name of 3-[2-(trifluoromethylsulfanyl)phenyl]propanal (CID 166641171) is 3-[2-(trifluoromethylsulfanyl)phenyl]propanal.
What is the SMILES notation for 3-[2-(trifluoromethylsulfanyl)phenyl]propanal?
The canonical SMILES for 3-[2-(trifluoromethylsulfanyl)phenyl]propanal is O=CCCc1ccccc1SC(F)(F)F.
What is the InChIKey of 3-[2-(trifluoromethylsulfanyl)phenyl]propanal?
The InChIKey is WPJUUDNOCWSAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3OS/c11-10(12,13)15-9-6-2-1-4-8(9)5-3-7-14/h1-2,4,6-7H,3,5H2.
What are the key properties of 3-[2-(trifluoromethylsulfanyl)phenyl]propanal?
3-[2-(trifluoromethylsulfanyl)phenyl]propanal has a molecular weight of 234.24 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethylsulfanyl)phenyl]propanal is sourced from PubChem (CID 166641171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).