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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Related Compounds

2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethoxy)phenoxy]methyl]butyl]sulfanylphenyl]sulfanylacetic acid
CID 11213332
carbon dioxide;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]benzene
CID 159280522
2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid
CID 16726113
4-(3-methylphenyl)sulfanyl-2-[4-(trifluoromethoxy)phenoxy]butanoic acid
CID 68860339
4-[2-hydroxy-3-(3-methylphenyl)sulfanylpropoxy]benzonitrile
CID 60593980
2-[4-[2-ethoxy-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanyl-2-methylphenyl]sulfanylacetic acid
CID 66670800
1-(2,2-difluoroethylsulfanyl)-3-methylbenzene
CID 130741881
1-(2-methylbutylsulfanyl)-4-(trifluoromethoxy)benzene
CID 142421289
hexane;1-methyl-3-(trifluoromethoxy)benzene
CID 143689144
ethane;1-methyl-3-(trifluoromethoxy)benzene
CID 142064343
N-ethyl-1-(3-methylphenyl)sulfanylbutan-2-amine
CID 64626488
1-(3-methylphenyl)sulfanylpropan-2-ol
CID 61244165

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).