3-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanylmethyl]benzaldehyde

C17H15F3O2S — CID 152717830

IUPAC3-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanylmethyl]benzaldehyde
SMILESO=Cc1cccc(CSCCc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C17H15F3O2S/c18-17(19,20)22-16-6-4-13(5-7-16)8-9-23-12-15-3-1-2-14(10-15)11-21/h1-7,10-11H,8-9,12H2
InChIKeyZUZCOSPFPWSONP-UHFFFAOYSA-N
MW340.37 g/mol
LogP4.87
Rot. Bonds7

About 3-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanylmethyl]benzaldehyde

3-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanylmethyl]benzaldehyde (PubChem CID 152717830) has the molecular formula C17H15F3O2S and a molecular weight of 340.37 g/mol. Its IUPAC name is 3-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanylmethyl]benzaldehyde.

Molecular Properties

Compound Name3-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanylmethyl]benzaldehyde
PubChem CID152717830
Molecular FormulaC17H15F3O2S
Molecular Weight340.37 g/mol
Exact Mass340.07
IUPAC Name3-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanylmethyl]benzaldehyde
SMILESO=Cc1cccc(CSCCc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C17H15F3O2S/c18-17(19,20)22-16-6-4-13(5-7-16)8-9-23-12-15-3-1-2-14(10-15)11-21/h1-7,10-11H,8-9,12H2
InChIKeyZUZCOSPFPWSONP-UHFFFAOYSA-N
XLogP4.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(trifluoromethoxy)phenoxy]methyl]benzaldehyde
CID 91655985
methane;3-(trifluoromethoxy)benzaldehyde
CID 143923091
1-(2-phenylethyl)-4-(trifluoromethoxy)benzene
CID 91341581
formyl chloride;3-(trifluoromethoxy)benzaldehyde
CID 174520799
3-methyl-5-[[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde
CID 122476121
3-[[3,5-bis(trifluoromethyl)phenyl]sulfanylmethyl]benzaldehyde
CID 122476619
1-[4-(trifluoromethoxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine
CID 55464693
3-(2-hydroxyethyl)-5-(trifluoromethoxy)benzaldehyde
CID 164915264
3-(2-oxoethyl)benzaldehyde
CID 54321672
N-methylethanamine;4-(trifluoromethoxy)benzaldehyde
CID 171100197
3-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzaldehyde
CID 53221935
3-[[3-[[3-[[3-[(3-formylphenyl)methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]benzaldehyde
CID 11028483

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanylmethyl]benzaldehyde?
The IUPAC name of 3-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanylmethyl]benzaldehyde (CID 152717830) is 3-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanylmethyl]benzaldehyde.
What is the SMILES notation for 3-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanylmethyl]benzaldehyde?
The canonical SMILES for 3-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanylmethyl]benzaldehyde is O=Cc1cccc(CSCCc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 3-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanylmethyl]benzaldehyde?
The InChIKey is ZUZCOSPFPWSONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O2S/c18-17(19,20)22-16-6-4-13(5-7-16)8-9-23-12-15-3-1-2-14(10-15)11-21/h1-7,10-11H,8-9,12H2.
What are the key properties of 3-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanylmethyl]benzaldehyde?
3-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanylmethyl]benzaldehyde has a molecular weight of 340.37 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanylmethyl]benzaldehyde is sourced from PubChem (CID 152717830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).