5-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenol

C19H20ClF3O3S — CID 121479683

IUPAC5-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenol
SMILESCCOC(COc1ccc(C(F)(F)F)cc1)CSc1cc(C)c(O)cc1Cl
InChIInChI=1S/C19H20ClF3O3S/c1-3-25-15(11-27-18-8-12(2)17(24)9-16(18)20)10-26-14-6-4-13(5-7-14)19(21,22)23/h4-9,15,24H,3,10-11H2,1-2H3
InChIKeyITEFZUSXDQFPBK-UHFFFAOYSA-N
MW420.88 g/mol
LogP5.95
Rot. Bonds8

About 5-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenol

5-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenol (PubChem CID 121479683) has the molecular formula C19H20ClF3O3S and a molecular weight of 420.88 g/mol. Its IUPAC name is 5-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenol.

Molecular Properties

Compound Name5-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenol
PubChem CID121479683
Molecular FormulaC19H20ClF3O3S
Molecular Weight420.88 g/mol
Exact Mass420.08
IUPAC Name5-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenol
SMILESCCOC(COc1ccc(C(F)(F)F)cc1)CSc1cc(C)c(O)cc1Cl
InChIInChI=1S/C19H20ClF3O3S/c1-3-25-15(11-27-18-8-12(2)17(24)9-16(18)20)10-26-14-6-4-13(5-7-14)19(21,22)23/h4-9,15,24H,3,10-11H2,1-2H3
InChIKeyITEFZUSXDQFPBK-UHFFFAOYSA-N
XLogP5.95
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.88
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

carbon dioxide;4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene
CID 159554415
ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001940
4-[2,4-diethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenol
CID 175245928
ethyl 2-[4-[2-(2-methoxy-2-oxoethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001936
ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetate
CID 59001946
5-chloro-2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol
CID 174468712
2-[4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanyl-2-methylphenyl]sulfanylacetic acid
CID 66670800
2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]phenyl]acetic acid
CID 11453276
2-[1-[4-(2-hydroperoxyethoxy)-3-methylphenyl]sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]oxyacetic acid
CID 59001989
carbon dioxide;2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-propoxybenzene
CID 161073545
4-[2-butoxy-3-(4-methylphenoxy)propyl]sulfanyl-2-methylphenol
CID 70967264
1-[4-(trifluoromethyl)phenoxy]pentan-2-ol
CID 117241736

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenol?
The IUPAC name of 5-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenol (CID 121479683) is 5-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenol.
What is the SMILES notation for 5-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenol?
The canonical SMILES for 5-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenol is CCOC(COc1ccc(C(F)(F)F)cc1)CSc1cc(C)c(O)cc1Cl.
What is the InChIKey of 5-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenol?
The InChIKey is ITEFZUSXDQFPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3O3S/c1-3-25-15(11-27-18-8-12(2)17(24)9-16(18)20)10-26-14-6-4-13(5-7-14)19(21,22)23/h4-9,15,24H,3,10-11H2,1-2H3.
What are the key properties of 5-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenol?
5-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenol has a molecular weight of 420.88 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenol is sourced from PubChem (CID 121479683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).