4-[2,4-diethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenol

C22H27F3O3S — CID 175245928

IUPAC4-[2,4-diethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenol
SMILESCCOC(CSc1ccc(O)c(C)c1)CC(OCC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H27F3O3S/c1-4-27-18(14-29-19-10-11-20(26)15(3)12-19)13-21(28-5-2)16-6-8-17(9-7-16)22(23,24)25/h6-12,18,21,26H,4-5,13-14H2,1-3H3
InChIKeyQQGLBRPOSGRSER-UHFFFAOYSA-N
MW428.52 g/mol
LogP6.38
Rot. Bonds10

About 4-[2,4-diethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenol

4-[2,4-diethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenol (PubChem CID 175245928) has the molecular formula C22H27F3O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is 4-[2,4-diethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenol.

Molecular Properties

Compound Name4-[2,4-diethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenol
PubChem CID175245928
Molecular FormulaC22H27F3O3S
Molecular Weight428.52 g/mol
Exact Mass428.16
IUPAC Name4-[2,4-diethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenol
SMILESCCOC(CSc1ccc(O)c(C)c1)CC(OCC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H27F3O3S/c1-4-27-18(14-29-19-10-11-20(26)15(3)12-19)13-21(28-5-2)16-6-8-17(9-7-16)22(23,24)25/h6-12,18,21,26H,4-5,13-14H2,1-3H3
InChIKeyQQGLBRPOSGRSER-UHFFFAOYSA-N
XLogP6.38
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.52
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-diethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenol?
The IUPAC name of 4-[2,4-diethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenol (CID 175245928) is 4-[2,4-diethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenol.
What is the SMILES notation for 4-[2,4-diethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenol?
The canonical SMILES for 4-[2,4-diethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenol is CCOC(CSc1ccc(O)c(C)c1)CC(OCC)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[2,4-diethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenol?
The InChIKey is QQGLBRPOSGRSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3O3S/c1-4-27-18(14-29-19-10-11-20(26)15(3)12-19)13-21(28-5-2)16-6-8-17(9-7-16)22(23,24)25/h6-12,18,21,26H,4-5,13-14H2,1-3H3.
What are the key properties of 4-[2,4-diethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenol?
4-[2,4-diethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenol has a molecular weight of 428.52 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-diethoxy-4-[4-(trifluoromethyl)phenyl]butyl]sulfanyl-2-methylphenol is sourced from PubChem (CID 175245928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).