ethane;propane;trimethyl-[[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]-λ4-sulfane

C27H48S — CID 155699473

IUPACethane;propane;trimethyl-[[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]-λ4-sulfane
SMILESCC.CC.CCC.Cc1ccc(C(C)(C)c2ccc(CS(C)(C)C)cc2)cc1
InChIInChI=1S/C20H28S.C3H8.2C2H6/c1-16-7-11-18(12-8-16)20(2,3)19-13-9-17(10-14-19)15-21(4,5)6;1-3-2;2*1-2/h7-14H,15H2,1-6H3;3H2,1-2H3;2*1-2H3
InChIKeyALWHXMKZEIYTOQ-UHFFFAOYSA-N
MW404.75 g/mol
LogP8.98
Rot. Bonds4

About ethane;propane;trimethyl-[[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]-λ4-sulfane

ethane;propane;trimethyl-[[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]-λ4-sulfane (PubChem CID 155699473) has the molecular formula C27H48S and a molecular weight of 404.75 g/mol. Its IUPAC name is ethane;propane;trimethyl-[[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]-λ4-sulfane.

Molecular Properties

Compound Nameethane;propane;trimethyl-[[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]-λ4-sulfane
PubChem CID155699473
Molecular FormulaC27H48S
Molecular Weight404.75 g/mol
Exact Mass404.35
IUPAC Nameethane;propane;trimethyl-[[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]-λ4-sulfane
SMILESCC.CC.CCC.Cc1ccc(C(C)(C)c2ccc(CS(C)(C)C)cc2)cc1
InChIInChI=1S/C20H28S.C3H8.2C2H6/c1-16-7-11-18(12-8-16)20(2,3)19-13-9-17(10-14-19)15-21(4,5)6;1-3-2;2*1-2/h7-14H,15H2,1-6H3;3H2,1-2H3;2*1-2H3
InChIKeyALWHXMKZEIYTOQ-UHFFFAOYSA-N
XLogP8.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.75
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,4-diethylbenzene;methane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene
CID 159662015
butane;methane;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane
CID 159232750
1-ethyl-4-[2-(4-ethylphenyl)propan-2-yl]benzene;methanol;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene
CID 159025923
ethane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene
CID 145481867
1-(2,2-dimethylpent-3-ynyl)-4-[2-(4-methylphenyl)propan-2-yl]benzene;propane
CID 170966815
1-methyl-4-[2-[4-[2-(4-methylphenyl)butan-2-yl]phenyl]propan-2-yl]benzene
CID 145063959
1-methyl-4-[2-[4-[2-(4-nonylphenyl)propan-2-yl]phenyl]propan-2-yl]benzene
CID 159793185
1-[1,1-bis(4-methylphenyl)ethyl]-4-[2-(4-methylphenyl)propan-2-yl]benzene
CID 20734477
1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158838214
N,N-bis[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]-4-[(E)-2-[4-[(trimethyl-λ4-sulfanyl)methyl]phenyl]ethenyl]aniline
CID 143481097
tetrakis(1-tert-butyl-4-methylbenzene);ethane
CID 163240916
4-[2-[4-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenol
CID 58381771

Frequently Asked Questions

What is the IUPAC name of ethane;propane;trimethyl-[[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]-λ4-sulfane?
The IUPAC name of ethane;propane;trimethyl-[[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]-λ4-sulfane (CID 155699473) is ethane;propane;trimethyl-[[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]-λ4-sulfane.
What is the SMILES notation for ethane;propane;trimethyl-[[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]-λ4-sulfane?
The canonical SMILES for ethane;propane;trimethyl-[[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]-λ4-sulfane is CC.CC.CCC.Cc1ccc(C(C)(C)c2ccc(CS(C)(C)C)cc2)cc1.
What is the InChIKey of ethane;propane;trimethyl-[[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]-λ4-sulfane?
The InChIKey is ALWHXMKZEIYTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28S.C3H8.2C2H6/c1-16-7-11-18(12-8-16)20(2,3)19-13-9-17(10-14-19)15-21(4,5)6;1-3-2;2*1-2/h7-14H,15H2,1-6H3;3H2,1-2H3;2*1-2H3.
What are the key properties of ethane;propane;trimethyl-[[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]-λ4-sulfane?
ethane;propane;trimethyl-[[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]-λ4-sulfane has a molecular weight of 404.75 g/mol, XLogP of 8.98, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propane;trimethyl-[[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]-λ4-sulfane is sourced from PubChem (CID 155699473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).