3,3-diphenyl-2-(trifluoromethylsulfanyl)prop-2-enal

C16H11F3OS — CID 138977572

IUPAC3,3-diphenyl-2-(trifluoromethylsulfanyl)prop-2-enal
SMILESO=CC(SC(F)(F)F)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H11F3OS/c17-16(18,19)21-14(11-20)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11H
InChIKeyIIGTVWNOHVHTQI-UHFFFAOYSA-N
MW308.32 g/mol
LogP4.90
Rot. Bonds4

About 3,3-diphenyl-2-(trifluoromethylsulfanyl)prop-2-enal

3,3-diphenyl-2-(trifluoromethylsulfanyl)prop-2-enal (PubChem CID 138977572) has the molecular formula C16H11F3OS and a molecular weight of 308.32 g/mol. Its IUPAC name is 3,3-diphenyl-2-(trifluoromethylsulfanyl)prop-2-enal.

Molecular Properties

Compound Name3,3-diphenyl-2-(trifluoromethylsulfanyl)prop-2-enal
PubChem CID138977572
Molecular FormulaC16H11F3OS
Molecular Weight308.32 g/mol
Exact Mass308.05
IUPAC Name3,3-diphenyl-2-(trifluoromethylsulfanyl)prop-2-enal
SMILESO=CC(SC(F)(F)F)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H11F3OS/c17-16(18,19)21-14(11-20)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11H
InChIKeyIIGTVWNOHVHTQI-UHFFFAOYSA-N
XLogP4.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzoic acid;sulfuryl difluoride
CID 22153377
benzamide;trifluoro(methylsulfanyl)methane
CID 167473170
[1-phenyl-2-(trifluoromethylsulfanyl)ethenyl]benzene
CID 132521031
(E,4R)-5,5,5-trifluoro-4-methyl-2-phenylpent-2-enal
CID 125493234
(Z)-1,1,1-trifluoro-4-oxo-3-phenylbut-2-ene-2-thiolate
CID 137279575
benzoic acid;formic acid
CID 175360098
benzoic acid;formic acid
CID 141027688
S-(3-oxoprop-1-en-2-yl) benzenecarbothioate
CID 101469440
(3,3,3-trifluoro-2-methyl-1-phenylprop-1-enyl)benzene
CID 102368693
2-phenylbut-2-enal;hydrate
CID 172778769
3-chloro-2-phenylprop-2-enal
CID 85438099
CID 67882804
CID 67882804

Frequently Asked Questions

What is the IUPAC name of 3,3-diphenyl-2-(trifluoromethylsulfanyl)prop-2-enal?
The IUPAC name of 3,3-diphenyl-2-(trifluoromethylsulfanyl)prop-2-enal (CID 138977572) is 3,3-diphenyl-2-(trifluoromethylsulfanyl)prop-2-enal.
What is the SMILES notation for 3,3-diphenyl-2-(trifluoromethylsulfanyl)prop-2-enal?
The canonical SMILES for 3,3-diphenyl-2-(trifluoromethylsulfanyl)prop-2-enal is O=CC(SC(F)(F)F)=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3,3-diphenyl-2-(trifluoromethylsulfanyl)prop-2-enal?
The InChIKey is IIGTVWNOHVHTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3OS/c17-16(18,19)21-14(11-20)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11H.
What are the key properties of 3,3-diphenyl-2-(trifluoromethylsulfanyl)prop-2-enal?
3,3-diphenyl-2-(trifluoromethylsulfanyl)prop-2-enal has a molecular weight of 308.32 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diphenyl-2-(trifluoromethylsulfanyl)prop-2-enal is sourced from PubChem (CID 138977572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).