1-(1-cyclohexyloxy-2-methylpropoxy)-4-propan-2-ylsulfanylbenzene;1-(2-cyclohexyloxypropan-2-yloxy)-4-propan-2-ylsulfanylbenzene;2-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylsulfanylphenyl)propan-2-yl]oxyoxane

C54H78F6O6S3 — CID 161467427

IUPAC1-(1-cyclohexyloxy-2-methylpropoxy)-4-propan-2-ylsulfanylbenzene;1-(2-cyclohexyloxypropan-2-yloxy)-4-propan-2-ylsulfanylbenzene;2-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylsulfanylphenyl)propan-2-yl]oxyoxane
SMILESCC(C)Sc1ccc(C(OC2CCCCO2)(C(F)(F)F)C(F)(F)F)cc1.CC(C)Sc1ccc(OC(C)(C)OC2CCCCC2)cc1.CC(C)Sc1ccc(OC(OC2CCCCC2)C(C)C)cc1
InChIInChI=1S/C19H30O2S.C18H28O2S.C17H20F6O2S/c1-14(2)19(20-16-8-6-5-7-9-16)21-17-10-12-18(13-11-17)22-15(3)4;1-14(2)21-17-12-10-16(11-13-17)20-18(3,4)19-15-8-6-5-7-9-15;1-11(2)26-13-8-6-12(7-9-13)15(16(18,19)20,17(21,22)23)25-14-5-3-4-10-24-14/h10-16,19H,5-9H2,1-4H3;10-15H,5-9H2,1-4H3;6-9,11,14H,3-5,10H2,1-2H3
InChIKeyWCPXYGXZZCOIPU-UHFFFAOYSA-N
MW1033.40 g/mol
LogP17.60
Rot. Bonds18

About 1-(1-cyclohexyloxy-2-methylpropoxy)-4-propan-2-ylsulfanylbenzene;1-(2-cyclohexyloxypropan-2-yloxy)-4-propan-2-ylsulfanylbenzene;2-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylsulfanylphenyl)propan-2-yl]oxyoxane

1-(1-cyclohexyloxy-2-methylpropoxy)-4-propan-2-ylsulfanylbenzene;1-(2-cyclohexyloxypropan-2-yloxy)-4-propan-2-ylsulfanylbenzene;2-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylsulfanylphenyl)propan-2-yl]oxyoxane (PubChem CID 161467427) has the molecular formula C54H78F6O6S3 and a molecular weight of 1033.40 g/mol. Its IUPAC name is 1-(1-cyclohexyloxy-2-methylpropoxy)-4-propan-2-ylsulfanylbenzene;1-(2-cyclohexyloxypropan-2-yloxy)-4-propan-2-ylsulfanylbenzene;2-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylsulfanylphenyl)propan-2-yl]oxyoxane.

Molecular Properties

Compound Name1-(1-cyclohexyloxy-2-methylpropoxy)-4-propan-2-ylsulfanylbenzene;1-(2-cyclohexyloxypropan-2-yloxy)-4-propan-2-ylsulfanylbenzene;2-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylsulfanylphenyl)propan-2-yl]oxyoxane
PubChem CID161467427
Molecular FormulaC54H78F6O6S3
Molecular Weight1033.40 g/mol
Exact Mass1032.49
IUPAC Name1-(1-cyclohexyloxy-2-methylpropoxy)-4-propan-2-ylsulfanylbenzene;1-(2-cyclohexyloxypropan-2-yloxy)-4-propan-2-ylsulfanylbenzene;2-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylsulfanylphenyl)propan-2-yl]oxyoxane
SMILESCC(C)Sc1ccc(C(OC2CCCCO2)(C(F)(F)F)C(F)(F)F)cc1.CC(C)Sc1ccc(OC(C)(C)OC2CCCCC2)cc1.CC(C)Sc1ccc(OC(OC2CCCCC2)C(C)C)cc1
InChIInChI=1S/C19H30O2S.C18H28O2S.C17H20F6O2S/c1-14(2)19(20-16-8-6-5-7-9-16)21-17-10-12-18(13-11-17)22-15(3)4;1-14(2)21-17-12-10-16(11-13-17)20-18(3,4)19-15-8-6-5-7-9-15;1-11(2)26-13-8-6-12(7-9-13)15(16(18,19)20,17(21,22)23)25-14-5-3-4-10-24-14/h10-16,19H,5-9H2,1-4H3;10-15H,5-9H2,1-4H3;6-9,11,14H,3-5,10H2,1-2H3
InChIKeyWCPXYGXZZCOIPU-UHFFFAOYSA-N
XLogP17.60
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001033.40
LogP ≤ 517.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(1-cyclohexyloxy-2-methylpropoxy)-4-propan-2-ylsulfanylbenzene;1-(2-cyclohexyloxypropan-2-yloxy)-4-propan-2-ylsulfanylbenzene;2-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylsulfanylphenyl)propan-2-yl]oxyoxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-cyclohexyloxy-2-methylpropoxy)-4-(2,2,4-trimethylpentan-3-yl)benzene
CID 123735194
1-(1-cyclohexyloxy-2-methylpropoxy)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 123324499
1-(1-cyclohexyloxyethoxy)-4-[2-[4-(1-cyclohexyloxyethoxy)phenyl]propan-2-yl]benzene
CID 22726294
2-[1-(4-bromophenyl)sulfanylethoxy]oxane
CID 66808615
3-(1-cyclohexyloxy-2-methylpropoxy)-4-(trifluoromethyl)benzoic acid
CID 170686570
[4-[2-methyl-1-(oxan-4-yloxy)propoxy]phenyl] 2,2-dimethylbutanoate
CID 118423876
1-[cyclopropyl(difluoro)methyl]-4-propan-2-ylsulfanylbenzene
CID 116841718
2-[2-(oxan-2-yloxy)propan-2-yloxy]oxane
CID 18680583
(1-cyclohexyloxy-2-methylpropoxy)cyclohexane
CID 20788615
2-[(4-methoxyphenyl)sulfanylmethyl]-2-(oxan-2-yloxy)propanedioic acid
CID 19075879
2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;2-methylpropane
CID 91199207
1-(2-cyclohexyloxy-3-methylbutan-2-yl)oxy-4-prop-1-en-2-ylbenzene
CID 22131988

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexyloxy-2-methylpropoxy)-4-propan-2-ylsulfanylbenzene;1-(2-cyclohexyloxypropan-2-yloxy)-4-propan-2-ylsulfanylbenzene;2-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylsulfanylphenyl)propan-2-yl]oxyoxane?
The IUPAC name of 1-(1-cyclohexyloxy-2-methylpropoxy)-4-propan-2-ylsulfanylbenzene;1-(2-cyclohexyloxypropan-2-yloxy)-4-propan-2-ylsulfanylbenzene;2-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylsulfanylphenyl)propan-2-yl]oxyoxane (CID 161467427) is 1-(1-cyclohexyloxy-2-methylpropoxy)-4-propan-2-ylsulfanylbenzene;1-(2-cyclohexyloxypropan-2-yloxy)-4-propan-2-ylsulfanylbenzene;2-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylsulfanylphenyl)propan-2-yl]oxyoxane.
What is the SMILES notation for 1-(1-cyclohexyloxy-2-methylpropoxy)-4-propan-2-ylsulfanylbenzene;1-(2-cyclohexyloxypropan-2-yloxy)-4-propan-2-ylsulfanylbenzene;2-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylsulfanylphenyl)propan-2-yl]oxyoxane?
The canonical SMILES for 1-(1-cyclohexyloxy-2-methylpropoxy)-4-propan-2-ylsulfanylbenzene;1-(2-cyclohexyloxypropan-2-yloxy)-4-propan-2-ylsulfanylbenzene;2-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylsulfanylphenyl)propan-2-yl]oxyoxane is CC(C)Sc1ccc(C(OC2CCCCO2)(C(F)(F)F)C(F)(F)F)cc1.CC(C)Sc1ccc(OC(C)(C)OC2CCCCC2)cc1.CC(C)Sc1ccc(OC(OC2CCCCC2)C(C)C)cc1.
What is the InChIKey of 1-(1-cyclohexyloxy-2-methylpropoxy)-4-propan-2-ylsulfanylbenzene;1-(2-cyclohexyloxypropan-2-yloxy)-4-propan-2-ylsulfanylbenzene;2-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylsulfanylphenyl)propan-2-yl]oxyoxane?
The InChIKey is WCPXYGXZZCOIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2S.C18H28O2S.C17H20F6O2S/c1-14(2)19(20-16-8-6-5-7-9-16)21-17-10-12-18(13-11-17)22-15(3)4;1-14(2)21-17-12-10-16(11-13-17)20-18(3,4)19-15-8-6-5-7-9-15;1-11(2)26-13-8-6-12(7-9-13)15(16(18,19)20,17(21,22)23)25-14-5-3-4-10-24-14/h10-16,19H,5-9H2,1-4H3;10-15H,5-9H2,1-4H3;6-9,11,14H,3-5,10H2,1-2H3.
What are the key properties of 1-(1-cyclohexyloxy-2-methylpropoxy)-4-propan-2-ylsulfanylbenzene;1-(2-cyclohexyloxypropan-2-yloxy)-4-propan-2-ylsulfanylbenzene;2-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylsulfanylphenyl)propan-2-yl]oxyoxane?
1-(1-cyclohexyloxy-2-methylpropoxy)-4-propan-2-ylsulfanylbenzene;1-(2-cyclohexyloxypropan-2-yloxy)-4-propan-2-ylsulfanylbenzene;2-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylsulfanylphenyl)propan-2-yl]oxyoxane has a molecular weight of 1033.40 g/mol, XLogP of 17.60, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexyloxy-2-methylpropoxy)-4-propan-2-ylsulfanylbenzene;1-(2-cyclohexyloxypropan-2-yloxy)-4-propan-2-ylsulfanylbenzene;2-[1,1,1,3,3,3-hexafluoro-2-(4-propan-2-ylsulfanylphenyl)propan-2-yl]oxyoxane is sourced from PubChem (CID 161467427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).