1-methyl-3-[2-[[4-(trifluoromethoxy)phenoxy]methyl]butylsulfanyl]benzene

C19H21F3O2S — CID 141140640

IUPAC1-methyl-3-[2-[[4-(trifluoromethoxy)phenoxy]methyl]butylsulfanyl]benzene
SMILESCCC(COc1ccc(OC(F)(F)F)cc1)CSc1cccc(C)c1
InChIInChI=1S/C19H21F3O2S/c1-3-15(13-25-18-6-4-5-14(2)11-18)12-23-16-7-9-17(10-8-16)24-19(20,21)22/h4-11,15H,3,12-13H2,1-2H3
InChIKeyWTNYLHKMXFZDEH-UHFFFAOYSA-N
MW370.44 g/mol
LogP6.09
Rot. Bonds8

About 1-methyl-3-[2-[[4-(trifluoromethoxy)phenoxy]methyl]butylsulfanyl]benzene

1-methyl-3-[2-[[4-(trifluoromethoxy)phenoxy]methyl]butylsulfanyl]benzene (PubChem CID 141140640) has the molecular formula C19H21F3O2S and a molecular weight of 370.44 g/mol. Its IUPAC name is 1-methyl-3-[2-[[4-(trifluoromethoxy)phenoxy]methyl]butylsulfanyl]benzene.

Molecular Properties

Compound Name1-methyl-3-[2-[[4-(trifluoromethoxy)phenoxy]methyl]butylsulfanyl]benzene
PubChem CID141140640
Molecular FormulaC19H21F3O2S
Molecular Weight370.44 g/mol
Exact Mass370.12
IUPAC Name1-methyl-3-[2-[[4-(trifluoromethoxy)phenoxy]methyl]butylsulfanyl]benzene
SMILESCCC(COc1ccc(OC(F)(F)F)cc1)CSc1cccc(C)c1
InChIInChI=1S/C19H21F3O2S/c1-3-15(13-25-18-6-4-5-14(2)11-18)12-23-16-7-9-17(10-8-16)24-19(20,21)22/h4-11,15H,3,12-13H2,1-2H3
InChIKeyWTNYLHKMXFZDEH-UHFFFAOYSA-N
XLogP6.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.44
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[[4-(trifluoromethoxy)phenoxy]methyl]butylsulfanyl]benzene?
The IUPAC name of 1-methyl-3-[2-[[4-(trifluoromethoxy)phenoxy]methyl]butylsulfanyl]benzene (CID 141140640) is 1-methyl-3-[2-[[4-(trifluoromethoxy)phenoxy]methyl]butylsulfanyl]benzene.
What is the SMILES notation for 1-methyl-3-[2-[[4-(trifluoromethoxy)phenoxy]methyl]butylsulfanyl]benzene?
The canonical SMILES for 1-methyl-3-[2-[[4-(trifluoromethoxy)phenoxy]methyl]butylsulfanyl]benzene is CCC(COc1ccc(OC(F)(F)F)cc1)CSc1cccc(C)c1.
What is the InChIKey of 1-methyl-3-[2-[[4-(trifluoromethoxy)phenoxy]methyl]butylsulfanyl]benzene?
The InChIKey is WTNYLHKMXFZDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3O2S/c1-3-15(13-25-18-6-4-5-14(2)11-18)12-23-16-7-9-17(10-8-16)24-19(20,21)22/h4-11,15H,3,12-13H2,1-2H3.
What are the key properties of 1-methyl-3-[2-[[4-(trifluoromethoxy)phenoxy]methyl]butylsulfanyl]benzene?
1-methyl-3-[2-[[4-(trifluoromethoxy)phenoxy]methyl]butylsulfanyl]benzene has a molecular weight of 370.44 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[[4-(trifluoromethoxy)phenoxy]methyl]butylsulfanyl]benzene is sourced from PubChem (CID 141140640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).