1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;3-methyl-2-[3-(pentafluoro-λ6-sulfanyl)oxyphenyl]butan-1-ol;pentafluoro-[3-methyl-2-(4-methylphenyl)butoxy]-λ6-sulfane

C47H68F10O4S2 — CID 160557119

IUPAC1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;3-methyl-2-[3-(pentafluoro-λ6-sulfanyl)oxyphenyl]butan-1-ol;pentafluoro-[3-methyl-2-(4-methylphenyl)butoxy]-λ6-sulfane
SMILESCC(C)C(CO)c1cccc(OS(F)(F)(F)(F)F)c1.Cc1ccc(C(C)C(C)C)cc1.Cc1ccc(C(CO)C(C)C)cc1.Cc1ccc(C(COS(F)(F)(F)(F)F)C(C)C)cc1
InChIInChI=1S/C12H17F5OS.C12H18O.C12H18.C11H15F5O2S/c1-9(2)12(8-18-19(13,14,15,16)17)11-6-4-10(3)5-7-11;1-9(2)12(8-13)11-6-4-10(3)5-7-11;1-9(2)11(4)12-7-5-10(3)6-8-12;1-8(2)11(7-17)9-4-3-5-10(6-9)18-19(12,13,14,15)16/h4-7,9,12H,8H2,1-3H3;4-7,9,12-13H,8H2,1-3H3;5-9,11H,1-4H3;3-6,8,11,17H,7H2,1-2H3
InChIKeyQYVHJAMEIWBDCX-UHFFFAOYSA-N
MW951.17 g/mol
LogP17.46
Rot. Bonds15

About 1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;3-methyl-2-[3-(pentafluoro-λ6-sulfanyl)oxyphenyl]butan-1-ol;pentafluoro-[3-methyl-2-(4-methylphenyl)butoxy]-λ6-sulfane

1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;3-methyl-2-[3-(pentafluoro-λ6-sulfanyl)oxyphenyl]butan-1-ol;pentafluoro-[3-methyl-2-(4-methylphenyl)butoxy]-λ6-sulfane (PubChem CID 160557119) has the molecular formula C47H68F10O4S2 and a molecular weight of 951.17 g/mol. Its IUPAC name is 1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;3-methyl-2-[3-(pentafluoro-λ6-sulfanyl)oxyphenyl]butan-1-ol;pentafluoro-[3-methyl-2-(4-methylphenyl)butoxy]-λ6-sulfane.

Molecular Properties

Compound Name1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;3-methyl-2-[3-(pentafluoro-λ6-sulfanyl)oxyphenyl]butan-1-ol;pentafluoro-[3-methyl-2-(4-methylphenyl)butoxy]-λ6-sulfane
PubChem CID160557119
Molecular FormulaC47H68F10O4S2
Molecular Weight951.17 g/mol
Exact Mass950.44
IUPAC Name1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;3-methyl-2-[3-(pentafluoro-λ6-sulfanyl)oxyphenyl]butan-1-ol;pentafluoro-[3-methyl-2-(4-methylphenyl)butoxy]-λ6-sulfane
SMILESCC(C)C(CO)c1cccc(OS(F)(F)(F)(F)F)c1.Cc1ccc(C(C)C(C)C)cc1.Cc1ccc(C(CO)C(C)C)cc1.Cc1ccc(C(COS(F)(F)(F)(F)F)C(C)C)cc1
InChIInChI=1S/C12H17F5OS.C12H18O.C12H18.C11H15F5O2S/c1-9(2)12(8-18-19(13,14,15,16)17)11-6-4-10(3)5-7-11;1-9(2)12(8-13)11-6-4-10(3)5-7-11;1-9(2)11(4)12-7-5-10(3)6-8-12;1-8(2)11(7-17)9-4-3-5-10(6-9)18-19(12,13,14,15)16/h4-7,9,12H,8H2,1-3H3;4-7,9,12-13H,8H2,1-3H3;5-9,11H,1-4H3;3-6,8,11,17H,7H2,1-2H3
InChIKeyQYVHJAMEIWBDCX-UHFFFAOYSA-N
XLogP17.46
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.17
LogP ≤ 517.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;3-methyl-2-[3-(pentafluoro-λ6-sulfanyl)oxyphenyl]butan-1-ol;pentafluoro-[3-methyl-2-(4-methylphenyl)butoxy]-λ6-sulfane with MolForge

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Related Compounds

1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(3-methylphenyl)butan-1-ol;bis(3-methyl-2-(4-methylphenyl)butan-1-ol);trimethyl-[4-(3-methylbutan-2-yl)phenyl]silane
CID 158896780
1,3-difluoro-2-methyl-5-(3-methylbutan-2-yl)benzene;3-methylbutan-2-ylbenzene;1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-methyl-2-(3,4,5-trifluorophenyl)butan-1-ol
CID 160782484
1-methoxy-3-[1-[2-(3-methoxyphenyl)-3-methylbutoxy]-3-methylbutan-2-yl]benzene
CID 174421855
(2R,3R)-2-(4-bromophenyl)-3-(4-methylphenyl)butan-1-ol
CID 10881709
tert-butylbenzene;1-tert-butyl-3-fluorobenzene;1-tert-butyl-3-fluoro-5-methylbenzene;5-tert-butyl-3-fluoro-2-methylpyridine;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylthiophene;1-chloro-3-methyl-5-propan-2-ylbenzene;1,2-difluoro-3-methyl-5-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;1-fluoro-3-methyl-5-propan-2-ylbenzene;methane;3-methyl-2-(4-methylphenyl)butan-1-ol;1-methyl-4-(2-methylpropyl)benzene;3-methyl-2-[3-(pentafluoro-λ6-sulfanyl)oxyphenyl]butan-1-ol;1-methyl-4-propan-2-ylbenzene;7-methyl-5-propan-2-yl-3,4-dihydro-2H-chromene;pentafluoro-[3-methyl-2-(4-methylphenyl)butoxy]-λ6-sulfane
CID 158706892
2-(3,4-dichlorophenyl)-3-methylbutan-1-ol
CID 82082656
methane;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);pentafluoro-(4-propan-2-ylphenoxy)-λ6-sulfane;pentafluoro-(3-propan-2-ylphenyl)-λ6-sulfane
CID 158345256
2-amino-3-(3-methoxyphenyl)butan-1-ol
CID 83907824
[(2S)-1-(difluoromethoxy)-3-methylbutan-2-yl]benzene
CID 118371685
(3S)-4-hydroxy-3-(3-methoxyphenyl)-2-methylbutanamide
CID 140960898
1-methyl-4-[(3R)-2-methylpentan-3-yl]benzene
CID 176819628
2-methyl-2-[3-[3-methyl-4-(4-methylphenyl)-4-oxobutan-2-yl]phenoxy]propanoic acid
CID 138648579

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;3-methyl-2-[3-(pentafluoro-λ6-sulfanyl)oxyphenyl]butan-1-ol;pentafluoro-[3-methyl-2-(4-methylphenyl)butoxy]-λ6-sulfane?
The IUPAC name of 1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;3-methyl-2-[3-(pentafluoro-λ6-sulfanyl)oxyphenyl]butan-1-ol;pentafluoro-[3-methyl-2-(4-methylphenyl)butoxy]-λ6-sulfane (CID 160557119) is 1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;3-methyl-2-[3-(pentafluoro-λ6-sulfanyl)oxyphenyl]butan-1-ol;pentafluoro-[3-methyl-2-(4-methylphenyl)butoxy]-λ6-sulfane.
What is the SMILES notation for 1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;3-methyl-2-[3-(pentafluoro-λ6-sulfanyl)oxyphenyl]butan-1-ol;pentafluoro-[3-methyl-2-(4-methylphenyl)butoxy]-λ6-sulfane?
The canonical SMILES for 1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;3-methyl-2-[3-(pentafluoro-λ6-sulfanyl)oxyphenyl]butan-1-ol;pentafluoro-[3-methyl-2-(4-methylphenyl)butoxy]-λ6-sulfane is CC(C)C(CO)c1cccc(OS(F)(F)(F)(F)F)c1.Cc1ccc(C(C)C(C)C)cc1.Cc1ccc(C(CO)C(C)C)cc1.Cc1ccc(C(COS(F)(F)(F)(F)F)C(C)C)cc1.
What is the InChIKey of 1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;3-methyl-2-[3-(pentafluoro-λ6-sulfanyl)oxyphenyl]butan-1-ol;pentafluoro-[3-methyl-2-(4-methylphenyl)butoxy]-λ6-sulfane?
The InChIKey is QYVHJAMEIWBDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F5OS.C12H18O.C12H18.C11H15F5O2S/c1-9(2)12(8-18-19(13,14,15,16)17)11-6-4-10(3)5-7-11;1-9(2)12(8-13)11-6-4-10(3)5-7-11;1-9(2)11(4)12-7-5-10(3)6-8-12;1-8(2)11(7-17)9-4-3-5-10(6-9)18-19(12,13,14,15)16/h4-7,9,12H,8H2,1-3H3;4-7,9,12-13H,8H2,1-3H3;5-9,11H,1-4H3;3-6,8,11,17H,7H2,1-2H3.
What are the key properties of 1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;3-methyl-2-[3-(pentafluoro-λ6-sulfanyl)oxyphenyl]butan-1-ol;pentafluoro-[3-methyl-2-(4-methylphenyl)butoxy]-λ6-sulfane?
1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;3-methyl-2-[3-(pentafluoro-λ6-sulfanyl)oxyphenyl]butan-1-ol;pentafluoro-[3-methyl-2-(4-methylphenyl)butoxy]-λ6-sulfane has a molecular weight of 951.17 g/mol, XLogP of 17.46, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-methylbutan-2-yl)benzene;3-methyl-2-(4-methylphenyl)butan-1-ol;3-methyl-2-[3-(pentafluoro-λ6-sulfanyl)oxyphenyl]butan-1-ol;pentafluoro-[3-methyl-2-(4-methylphenyl)butoxy]-λ6-sulfane is sourced from PubChem (CID 160557119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).