3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde

C11H11F3O2S — CID 116616054

IUPAC3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde
SMILESCc1cccc(C=O)c1OCCSC(F)(F)F
InChIInChI=1S/C11H11F3O2S/c1-8-3-2-4-9(7-15)10(8)16-5-6-17-11(12,13)14/h2-4,7H,5-6H2,1H3
InChIKeyWSDXFQONGGSBJT-UHFFFAOYSA-N
MW264.27 g/mol
LogP3.44
Rot. Bonds5

About 3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde

3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde (PubChem CID 116616054) has the molecular formula C11H11F3O2S and a molecular weight of 264.27 g/mol. Its IUPAC name is 3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde.

Molecular Properties

Compound Name3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde
PubChem CID116616054
Molecular FormulaC11H11F3O2S
Molecular Weight264.27 g/mol
Exact Mass264.04
IUPAC Name3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde
SMILESCc1cccc(C=O)c1OCCSC(F)(F)F
InChIInChI=1S/C11H11F3O2S/c1-8-3-2-4-9(7-15)10(8)16-5-6-17-11(12,13)14/h2-4,7H,5-6H2,1H3
InChIKeyWSDXFQONGGSBJT-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 53.44
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

2-[2-(4-methoxyphenyl)ethoxy]-3-methylbenzaldehyde
CID 115955548
3-methyl-2-(2-thiophen-3-ylethoxy)benzaldehyde
CID 112611083
3-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzaldehyde
CID 115955486
4-propoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde
CID 116616036
2-[2-(3-bromophenoxy)ethoxy]-3-methylbenzaldehyde
CID 115955560
(E)-3-[3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616505
3,5-dimethoxy-4-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde
CID 116616040
2-[(3,5-dimethylphenyl)methoxy]-3-methylbenzaldehyde
CID 112610948
2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 20990983
2-[3,5-dimethyl-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]ethanamine
CID 116617103
ethyl 2-(2-formyl-6-methylphenoxy)acetate
CID 57137176
5-bromo-1-(bromomethyl)-3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene
CID 116616493

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde?
The IUPAC name of 3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde (CID 116616054) is 3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde.
What is the SMILES notation for 3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde?
The canonical SMILES for 3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde is Cc1cccc(C=O)c1OCCSC(F)(F)F.
What is the InChIKey of 3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde?
The InChIKey is WSDXFQONGGSBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2S/c1-8-3-2-4-9(7-15)10(8)16-5-6-17-11(12,13)14/h2-4,7H,5-6H2,1H3.
What are the key properties of 3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde?
3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde has a molecular weight of 264.27 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzaldehyde is sourced from PubChem (CID 116616054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).