2-methyl-4-[[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]methyl]-1,3-dioxetane

C27H35F3O4S — CID 70657874

IUPAC2-methyl-4-[[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]methyl]-1,3-dioxetane
SMILESCCCC(CCC)(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC2OC(C)O2)c(C)c1
InChIInChI=1S/C27H35F3O4S/c1-5-13-26(14-6-2,17-32-22-9-7-21(8-10-22)27(28,29)30)18-35-23-11-12-24(19(3)15-23)31-16-25-33-20(4)34-25/h7-12,15,20,25H,5-6,13-14,16-18H2,1-4H3
InChIKeyWXIJZAVDSDGKJD-UHFFFAOYSA-N
MW512.63 g/mol
LogP7.87
Rot. Bonds13

About 2-methyl-4-[[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]methyl]-1,3-dioxetane

2-methyl-4-[[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]methyl]-1,3-dioxetane (PubChem CID 70657874) has the molecular formula C27H35F3O4S and a molecular weight of 512.63 g/mol. Its IUPAC name is 2-methyl-4-[[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]methyl]-1,3-dioxetane.

Molecular Properties

Compound Name2-methyl-4-[[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]methyl]-1,3-dioxetane
PubChem CID70657874
Molecular FormulaC27H35F3O4S
Molecular Weight512.63 g/mol
Exact Mass512.22
IUPAC Name2-methyl-4-[[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]methyl]-1,3-dioxetane
SMILESCCCC(CCC)(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC2OC(C)O2)c(C)c1
InChIInChI=1S/C27H35F3O4S/c1-5-13-26(14-6-2,17-32-22-9-7-21(8-10-22)27(28,29)30)18-35-23-11-12-24(19(3)15-23)31-16-25-33-20(4)34-25/h7-12,15,20,25H,5-6,13-14,16-18H2,1-4H3
InChIKeyWXIJZAVDSDGKJD-UHFFFAOYSA-N
XLogP7.87
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-methyl-4-[(4-methyl-1,3-dioxetan-2-yl)methoxy]phenyl]sulfanyl-3-(4-methylphenoxy)propan-2-ol
CID 70836912
2-methyl-4-[[2-methyl-4-[[1-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]cyclopropyl]methylsulfanyl]phenoxy]methyl]-1,3-dioxetane
CID 70836910
carbon dioxide;4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methyl-1-propoxybenzene
CID 159491499
(5S)-5-methyl-2-[[2-methyl-4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]methyl]-1,4-dioxaspiro[2.2]pentane
CID 142816028
2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid
CID 16726113
carbon dioxide;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]benzene
CID 159280522
ethoxyethane;bis(ethyl 2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetate);ethyl 2-[2-methyl-4-[[2-[[4-(trifluoromethyl)phenoxy]methyl]oxiran-2-yl]methylsulfanyl]phenoxy]acetate;2-[4-[2-hydroxy-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanyl-2-methylphenoxy]acetic acid;methane
CID 160977985
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
2-[4-[(2R)-2-(ethoxymethyl)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid
CID 162616262
carbon dioxide;2-methyl-4-[2-phenylmethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-propoxybenzene
CID 161073545
2-[1-[4-(2-hydroperoxyethoxy)-3-methylphenyl]sulfanyl-3-[4-(trifluoromethyl)phenoxy]propan-2-yl]oxyacetic acid
CID 59001989

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]methyl]-1,3-dioxetane?
The IUPAC name of 2-methyl-4-[[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]methyl]-1,3-dioxetane (CID 70657874) is 2-methyl-4-[[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]methyl]-1,3-dioxetane.
What is the SMILES notation for 2-methyl-4-[[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]methyl]-1,3-dioxetane?
The canonical SMILES for 2-methyl-4-[[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]methyl]-1,3-dioxetane is CCCC(CCC)(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC2OC(C)O2)c(C)c1.
What is the InChIKey of 2-methyl-4-[[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]methyl]-1,3-dioxetane?
The InChIKey is WXIJZAVDSDGKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3O4S/c1-5-13-26(14-6-2,17-32-22-9-7-21(8-10-22)27(28,29)30)18-35-23-11-12-24(19(3)15-23)31-16-25-33-20(4)34-25/h7-12,15,20,25H,5-6,13-14,16-18H2,1-4H3.
What are the key properties of 2-methyl-4-[[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]methyl]-1,3-dioxetane?
2-methyl-4-[[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]methyl]-1,3-dioxetane has a molecular weight of 512.63 g/mol, XLogP of 7.87, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]methyl]-1,3-dioxetane is sourced from PubChem (CID 70657874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).