4-methyl-1-[(4-methyl-2-phenylsulfanylphenyl)disulfanyl]-2-phenylsulfanylbenzene

C26H22S4 — CID 22351744

IUPAC4-methyl-1-[(4-methyl-2-phenylsulfanylphenyl)disulfanyl]-2-phenylsulfanylbenzene
SMILESCc1ccc(SSc2ccc(C)cc2Sc2ccccc2)c(Sc2ccccc2)c1
InChIInChI=1S/C26H22S4/c1-19-13-15-23(25(17-19)27-21-9-5-3-6-10-21)29-30-24-16-14-20(2)18-26(24)28-22-11-7-4-8-12-22/h3-18H,1-2H3
InChIKeyINCKURQVNDWSBP-UHFFFAOYSA-N
MW462.73 g/mol
LogP9.41
Rot. Bonds7

About 4-methyl-1-[(4-methyl-2-phenylsulfanylphenyl)disulfanyl]-2-phenylsulfanylbenzene

4-methyl-1-[(4-methyl-2-phenylsulfanylphenyl)disulfanyl]-2-phenylsulfanylbenzene (PubChem CID 22351744) has the molecular formula C26H22S4 and a molecular weight of 462.73 g/mol. Its IUPAC name is 4-methyl-1-[(4-methyl-2-phenylsulfanylphenyl)disulfanyl]-2-phenylsulfanylbenzene.

Molecular Properties

Compound Name4-methyl-1-[(4-methyl-2-phenylsulfanylphenyl)disulfanyl]-2-phenylsulfanylbenzene
PubChem CID22351744
Molecular FormulaC26H22S4
Molecular Weight462.73 g/mol
Exact Mass462.06
IUPAC Name4-methyl-1-[(4-methyl-2-phenylsulfanylphenyl)disulfanyl]-2-phenylsulfanylbenzene
SMILESCc1ccc(SSc2ccc(C)cc2Sc2ccccc2)c(Sc2ccccc2)c1
InChIInChI=1S/C26H22S4/c1-19-13-15-23(25(17-19)27-21-9-5-3-6-10-21)29-30-24-16-14-20(2)18-26(24)28-22-11-7-4-8-12-22/h3-18H,1-2H3
InChIKeyINCKURQVNDWSBP-UHFFFAOYSA-N
XLogP9.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.73
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-phenylsulfanylbenzaldehyde
CID 86250344
2-(5-methyl-2-phenylsulfanylphenyl)acetic acid
CID 12539105
1-(4-deuteriophenyl)sulfanyl-2-fluoro-4-methylbenzene
CID 59595555
methyl 5-methyl-2-phenylsulfanylbenzoate
CID 21481132
2-(4-methyl-2-phenylsulfanylphenyl)pyridine
CID 122394964
2-(5-methyl-2-phenylsulfanylphenyl)pyridine
CID 102335497
1,2-bis[(3-methylphenyl)sulfanyl]benzene
CID 58715664
2,4-dimethyl-1-(4-methylphenyl)sulfanylbenzene
CID 15456660
N-(4-methyl-2-phenylsulfanylphenyl)benzamide
CID 164683157
4-tert-butyl-2-methyl-1-phenylsulfanylbenzene
CID 134392387
[5-methyl-2-(4-methylsulfanylphenyl)sulfanylphenyl]methanol
CID 54147084
1-methyl-3-(4-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene
CID 143856903

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(4-methyl-2-phenylsulfanylphenyl)disulfanyl]-2-phenylsulfanylbenzene?
The IUPAC name of 4-methyl-1-[(4-methyl-2-phenylsulfanylphenyl)disulfanyl]-2-phenylsulfanylbenzene (CID 22351744) is 4-methyl-1-[(4-methyl-2-phenylsulfanylphenyl)disulfanyl]-2-phenylsulfanylbenzene.
What is the SMILES notation for 4-methyl-1-[(4-methyl-2-phenylsulfanylphenyl)disulfanyl]-2-phenylsulfanylbenzene?
The canonical SMILES for 4-methyl-1-[(4-methyl-2-phenylsulfanylphenyl)disulfanyl]-2-phenylsulfanylbenzene is Cc1ccc(SSc2ccc(C)cc2Sc2ccccc2)c(Sc2ccccc2)c1.
What is the InChIKey of 4-methyl-1-[(4-methyl-2-phenylsulfanylphenyl)disulfanyl]-2-phenylsulfanylbenzene?
The InChIKey is INCKURQVNDWSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22S4/c1-19-13-15-23(25(17-19)27-21-9-5-3-6-10-21)29-30-24-16-14-20(2)18-26(24)28-22-11-7-4-8-12-22/h3-18H,1-2H3.
What are the key properties of 4-methyl-1-[(4-methyl-2-phenylsulfanylphenyl)disulfanyl]-2-phenylsulfanylbenzene?
4-methyl-1-[(4-methyl-2-phenylsulfanylphenyl)disulfanyl]-2-phenylsulfanylbenzene has a molecular weight of 462.73 g/mol, XLogP of 9.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(4-methyl-2-phenylsulfanylphenyl)disulfanyl]-2-phenylsulfanylbenzene is sourced from PubChem (CID 22351744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).