2-[4-(trifluoromethyl)phenyl]sulfanylpropanal

C10H9F3OS — CID 88634460

IUPAC2-[4-(trifluoromethyl)phenyl]sulfanylpropanal
SMILESCC(C=O)Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H9F3OS/c1-7(6-14)15-9-4-2-8(3-5-9)10(11,12)13/h2-7H,1H3
InChIKeyJQLWVSYRHRIWQL-UHFFFAOYSA-N
MW234.24 g/mol
LogP3.38
Rot. Bonds3

About 2-[4-(trifluoromethyl)phenyl]sulfanylpropanal

2-[4-(trifluoromethyl)phenyl]sulfanylpropanal (PubChem CID 88634460) has the molecular formula C10H9F3OS and a molecular weight of 234.24 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]sulfanylpropanal.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]sulfanylpropanal
PubChem CID88634460
Molecular FormulaC10H9F3OS
Molecular Weight234.24 g/mol
Exact Mass234.03
IUPAC Name2-[4-(trifluoromethyl)phenyl]sulfanylpropanal
SMILESCC(C=O)Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H9F3OS/c1-7(6-14)15-9-4-2-8(3-5-9)10(11,12)13/h2-7H,1H3
InChIKeyJQLWVSYRHRIWQL-UHFFFAOYSA-N
XLogP3.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 53.38
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-(trifluoromethyl)phenyl]sulfanylpropanal?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]sulfanylpropanal (CID 88634460) is 2-[4-(trifluoromethyl)phenyl]sulfanylpropanal.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]sulfanylpropanal?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]sulfanylpropanal is CC(C=O)Sc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]sulfanylpropanal?
The InChIKey is JQLWVSYRHRIWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3OS/c1-7(6-14)15-9-4-2-8(3-5-9)10(11,12)13/h2-7H,1H3.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]sulfanylpropanal?
2-[4-(trifluoromethyl)phenyl]sulfanylpropanal has a molecular weight of 234.24 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]sulfanylpropanal is sourced from PubChem (CID 88634460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).