2-phenyl-2-(trifluoromethylsulfanyl)propanal

C10H9F3OS — CID 132605691

IUPAC2-phenyl-2-(trifluoromethylsulfanyl)propanal
SMILESCC(C=O)(SC(F)(F)F)c1ccccc1
InChIInChI=1S/C10H9F3OS/c1-9(7-14,15-10(11,12)13)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyDELBVCHCTNXRBN-UHFFFAOYSA-N
MW234.24 g/mol
LogP3.35
Rot. Bonds3

About 2-phenyl-2-(trifluoromethylsulfanyl)propanal

2-phenyl-2-(trifluoromethylsulfanyl)propanal (PubChem CID 132605691) has the molecular formula C10H9F3OS and a molecular weight of 234.24 g/mol. Its IUPAC name is 2-phenyl-2-(trifluoromethylsulfanyl)propanal.

Molecular Properties

Compound Name2-phenyl-2-(trifluoromethylsulfanyl)propanal
PubChem CID132605691
Molecular FormulaC10H9F3OS
Molecular Weight234.24 g/mol
Exact Mass234.03
IUPAC Name2-phenyl-2-(trifluoromethylsulfanyl)propanal
SMILESCC(C=O)(SC(F)(F)F)c1ccccc1
InChIInChI=1S/C10H9F3OS/c1-9(7-14,15-10(11,12)13)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyDELBVCHCTNXRBN-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-phenyl-2-(trifluoromethylsulfanyl)propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1-oxo-2-phenylpropan-2-yl)disulfanyl]-2-phenylpropanal
CID 88840285
2,2-diphenyl-2-(trifluoromethylsulfanyl)acetaldehyde
CID 162540000
2-phenyl-2-phenylsulfanylpropanal
CID 11042917
[1-fluoro-1-(1-fluoro-1-phenylethyl)sulfanylethyl]benzene
CID 66729803
(2R)-2-fluoro-2-phenylbutanal
CID 130623517
2-methyl-2-phenylbutanal;hydrochloride
CID 141064880
1,1-difluoroethylbenzene
CID 10942535
2-phenylpropan-2-ylbenzene
CID 13065
2,2-diphenylpropanedial
CID 15324204
trifluoromethylbenzene;dihydrochloride
CID 171928889
formic acid;2-methylbutan-2-ylbenzene
CID 158175832
2-(4-tert-butylphenyl)-2-fluoro-2-phenylethanamine
CID 115918107

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-(trifluoromethylsulfanyl)propanal?
The IUPAC name of 2-phenyl-2-(trifluoromethylsulfanyl)propanal (CID 132605691) is 2-phenyl-2-(trifluoromethylsulfanyl)propanal.
What is the SMILES notation for 2-phenyl-2-(trifluoromethylsulfanyl)propanal?
The canonical SMILES for 2-phenyl-2-(trifluoromethylsulfanyl)propanal is CC(C=O)(SC(F)(F)F)c1ccccc1.
What is the InChIKey of 2-phenyl-2-(trifluoromethylsulfanyl)propanal?
The InChIKey is DELBVCHCTNXRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3OS/c1-9(7-14,15-10(11,12)13)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 2-phenyl-2-(trifluoromethylsulfanyl)propanal?
2-phenyl-2-(trifluoromethylsulfanyl)propanal has a molecular weight of 234.24 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(trifluoromethylsulfanyl)propanal is sourced from PubChem (CID 132605691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).