4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde

C15H17F3O2S — CID 144946056

IUPAC4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde
SMILESCCC1(Sc2cccc(C(F)(F)F)c2)CCOC(C=O)C1
InChIInChI=1S/C15H17F3O2S/c1-2-14(6-7-20-12(9-14)10-19)21-13-5-3-4-11(8-13)15(16,17)18/h3-5,8,10,12H,2,6-7,9H2,1H3
InChIKeyQRTXHLDYSBFLNJ-UHFFFAOYSA-N
MW318.36 g/mol
LogP4.32
Rot. Bonds4

About 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde

4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde (PubChem CID 144946056) has the molecular formula C15H17F3O2S and a molecular weight of 318.36 g/mol. Its IUPAC name is 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde.

Molecular Properties

Compound Name4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde
PubChem CID144946056
Molecular FormulaC15H17F3O2S
Molecular Weight318.36 g/mol
Exact Mass318.09
IUPAC Name4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde
SMILESCCC1(Sc2cccc(C(F)(F)F)c2)CCOC(C=O)C1
InChIInChI=1S/C15H17F3O2S/c1-2-14(6-7-20-12(9-14)10-19)21-13-5-3-4-11(8-13)15(16,17)18/h3-5,8,10,12H,2,6-7,9H2,1H3
InChIKeyQRTXHLDYSBFLNJ-UHFFFAOYSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-carboxylate
CID 118434385
4-[[3-(Trifluoromethyl)phenyl]sulfanyl]tetrahydro-pyran-2-carboxylic acid methyl ester
CID 118434442
Methyl 4-ethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate
CID 118434455
Methyl 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate
CID 118448418
2,4-Dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane
CID 138546524
Ethyl 3-[2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexa-2,4-dien-1-yl]propanoate
CID 142935396
4-Ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylic acid
CID 144946017
Methyl 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carboxylate
CID 144946058
4-Ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde;methanol
CID 144946060
4-[3-(Trifluoromethyl)phenyl]sulfanyloxane-2-carboxylic acid
CID 153972154
(2R,3R,5S,6R)-3,5-dimethyl-6-phenylsulfanyloxane-2-carbaldehyde
CID 102089669
Ethyl 6-[3-(trifluoromethyl)phenyl]sulfanylhexanoate
CID 64295048

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde?
The IUPAC name of 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde (CID 144946056) is 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde.
What is the SMILES notation for 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde?
The canonical SMILES for 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde is CCC1(Sc2cccc(C(F)(F)F)c2)CCOC(C=O)C1.
What is the InChIKey of 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde?
The InChIKey is QRTXHLDYSBFLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O2S/c1-2-14(6-7-20-12(9-14)10-19)21-13-5-3-4-11(8-13)15(16,17)18/h3-5,8,10,12H,2,6-7,9H2,1H3.
What are the key properties of 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde?
4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde has a molecular weight of 318.36 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane-2-carbaldehyde is sourced from PubChem (CID 144946056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).