acetaldehyde;2,5-dimethylcyclohexa-1,3-diene;methyl-(4-methylphenyl)-diphenyl-λ4-sulfane;toluene

C60H72O2S — CID 143445233

IUPACacetaldehyde;2,5-dimethylcyclohexa-1,3-diene;methyl-(4-methylphenyl)-diphenyl-λ4-sulfane;toluene
SMILESCC1=CCC(C)C=C1.CC=O.CC=O.Cc1ccc(S(C)(c2ccccc2)c2ccccc2)cc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C20H20S.C8H12.4C7H8.2C2H4O/c1-17-13-15-20(16-14-17)21(2,18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-7-3-5-8(2)6-4-7;4*1-7-5-3-2-4-6-7;2*1-2-3/h3-16H,1-2H3;3-5,8H,6H2,1-2H3;4*2-6H,1H3;2*2H,1H3
InChIKeyNGEQYVOAGQJPNM-UHFFFAOYSA-N
MW857.30 g/mol
LogP16.83
Rot. Bonds3

About acetaldehyde;2,5-dimethylcyclohexa-1,3-diene;methyl-(4-methylphenyl)-diphenyl-λ4-sulfane;toluene

acetaldehyde;2,5-dimethylcyclohexa-1,3-diene;methyl-(4-methylphenyl)-diphenyl-λ4-sulfane;toluene (PubChem CID 143445233) has the molecular formula C60H72O2S and a molecular weight of 857.30 g/mol. Its IUPAC name is acetaldehyde;2,5-dimethylcyclohexa-1,3-diene;methyl-(4-methylphenyl)-diphenyl-λ4-sulfane;toluene.

Molecular Properties

Compound Nameacetaldehyde;2,5-dimethylcyclohexa-1,3-diene;methyl-(4-methylphenyl)-diphenyl-λ4-sulfane;toluene
PubChem CID143445233
Molecular FormulaC60H72O2S
Molecular Weight857.30 g/mol
Exact Mass856.53
IUPAC Nameacetaldehyde;2,5-dimethylcyclohexa-1,3-diene;methyl-(4-methylphenyl)-diphenyl-λ4-sulfane;toluene
SMILESCC1=CCC(C)C=C1.CC=O.CC=O.Cc1ccc(S(C)(c2ccccc2)c2ccccc2)cc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C20H20S.C8H12.4C7H8.2C2H4O/c1-17-13-15-20(16-14-17)21(2,18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-7-3-5-8(2)6-4-7;4*1-7-5-3-2-4-6-7;2*1-2-3/h3-16H,1-2H3;3-5,8H,6H2,1-2H3;4*2-6H,1H3;2*2H,1H3
InChIKeyNGEQYVOAGQJPNM-UHFFFAOYSA-N
XLogP16.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.30
LogP ≤ 516.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene
CID 13404328
4-methyl-N-[3-[3-[(4-methylcyclohexa-1,5-dien-1-yl)sulfonylamino]phenyl]sulfonylphenyl]benzenesulfonamide
CID 143289897
4-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-(4-methylphenyl)phenyl]-N-(4-phenylphenyl)aniline
CID 144854487
(4R)-4-methylcyclohexa-1,5-diene-1-carbaldehyde
CID 89362390
1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-(4-methylphenyl)-4-N,4-N-diphenylbenzene-1,4-diamine
CID 143286493
6-N-(4-methylcyclohexa-1,5-dien-1-yl)-6-N,12-N-bis(4-methylphenyl)-12-N-phenylchrysene-6,12-diamine
CID 155198350
1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene
CID 147906437
tris(4-methylphenyl)-phenyl-λ4-sulfane
CID 70223944
disodium;toluene;sulfate
CID 18504497
[dimethyl(phenyl)-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
CID 57250454
2-methyl-5-[2-[(4R)-4-methylcyclohexa-1,5-dien-1-yl]propan-2-yl]cyclohexa-1,3-diene
CID 163777121

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2,5-dimethylcyclohexa-1,3-diene;methyl-(4-methylphenyl)-diphenyl-λ4-sulfane;toluene?
The IUPAC name of acetaldehyde;2,5-dimethylcyclohexa-1,3-diene;methyl-(4-methylphenyl)-diphenyl-λ4-sulfane;toluene (CID 143445233) is acetaldehyde;2,5-dimethylcyclohexa-1,3-diene;methyl-(4-methylphenyl)-diphenyl-λ4-sulfane;toluene.
What is the SMILES notation for acetaldehyde;2,5-dimethylcyclohexa-1,3-diene;methyl-(4-methylphenyl)-diphenyl-λ4-sulfane;toluene?
The canonical SMILES for acetaldehyde;2,5-dimethylcyclohexa-1,3-diene;methyl-(4-methylphenyl)-diphenyl-λ4-sulfane;toluene is CC1=CCC(C)C=C1.CC=O.CC=O.Cc1ccc(S(C)(c2ccccc2)c2ccccc2)cc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of acetaldehyde;2,5-dimethylcyclohexa-1,3-diene;methyl-(4-methylphenyl)-diphenyl-λ4-sulfane;toluene?
The InChIKey is NGEQYVOAGQJPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20S.C8H12.4C7H8.2C2H4O/c1-17-13-15-20(16-14-17)21(2,18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-7-3-5-8(2)6-4-7;4*1-7-5-3-2-4-6-7;2*1-2-3/h3-16H,1-2H3;3-5,8H,6H2,1-2H3;4*2-6H,1H3;2*2H,1H3.
What are the key properties of acetaldehyde;2,5-dimethylcyclohexa-1,3-diene;methyl-(4-methylphenyl)-diphenyl-λ4-sulfane;toluene?
acetaldehyde;2,5-dimethylcyclohexa-1,3-diene;methyl-(4-methylphenyl)-diphenyl-λ4-sulfane;toluene has a molecular weight of 857.30 g/mol, XLogP of 16.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;2,5-dimethylcyclohexa-1,3-diene;methyl-(4-methylphenyl)-diphenyl-λ4-sulfane;toluene is sourced from PubChem (CID 143445233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).