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

C49H68F10OS2 — CID 158345256

IUPACmethane;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
SMILESC.CC(C)c1ccc(OS(F)(F)(F)(F)F)cc1.CC(C)c1cccc(S(F)(F)(F)(F)F)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1
InChIInChI=1S/3C10H14.C9H11F5OS.C9H11F5S.CH4/c2*1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-3-5-9(6-4-8)15-16(10,11,12,13)14;1-7(2)8-4-3-5-9(6-8)15(10,11,12,13)14;/h3*4-8H,1-3H3;3-7H,1-2H3;3-7H,1-2H3;1H4
InChIKeyGRQQJOUDOQMTGC-UHFFFAOYSA-N
MW927.20 g/mol
LogP20.86
Rot. Bonds8

About 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

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 (PubChem CID 158345256) has the molecular formula C49H68F10OS2 and a molecular weight of 927.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethane;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
PubChem CID158345256
Molecular FormulaC49H68F10OS2
Molecular Weight927.20 g/mol
Exact Mass926.46
IUPAC Namemethane;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
SMILESC.CC(C)c1ccc(OS(F)(F)(F)(F)F)cc1.CC(C)c1cccc(S(F)(F)(F)(F)F)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1
InChIInChI=1S/3C10H14.C9H11F5OS.C9H11F5S.CH4/c2*1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-3-5-9(6-4-8)15-16(10,11,12,13)14;1-7(2)8-4-3-5-9(6-8)15(10,11,12,13)14;/h3*4-8H,1-3H3;3-7H,1-2H3;3-7H,1-2H3;1H4
InChIKeyGRQQJOUDOQMTGC-UHFFFAOYSA-N
XLogP20.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.20
LogP ≤ 520.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 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 with MolForge

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Related Compounds

ethane;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene)
CID 158672688
cumene;ethane;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene
CID 158230209
ethane;1-methyl-3-propan-2-ylbenzene
CID 142020139
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
benzene;ethane;1-methyl-3-propan-2-ylbenzene
CID 143383161
1-methyl-3-propan-2-ylbenzene;molecular hydrogen;toluene
CID 170971912
1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1,2,3-trimethyl-5-propan-2-ylbenzene
CID 158783071
methane;1-methyl-3-propan-2-ylbenzene;prop-1-yne
CID 144521771
cumene;1-fluoro-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene
CID 164524639
cumene;ethane;methane;1-methyl-4-propan-2-ylbenzene
CID 159265894
(1R)-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethanamine;hydrochloride
CID 163204291
1-methyl-3-(3-propan-2-ylphenoxy)benzene
CID 70851605

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)c1ccc(OS(F)(F)(F)(F)F)cc1.CC(C)c1cccc(S(F)(F)(F)(F)F)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.
What is the InChIKey of 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?
The InChIKey is GRQQJOUDOQMTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H14.C9H11F5OS.C9H11F5S.CH4/c2*1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-3-5-9(6-4-8)15-16(10,11,12,13)14;1-7(2)8-4-3-5-9(6-8)15(10,11,12,13)14;/h3*4-8H,1-3H3;3-7H,1-2H3;3-7H,1-2H3;1H4.
What are the key properties of 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?
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 has a molecular weight of 927.20 g/mol, XLogP of 20.86, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158345256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).