[5-methyl-2-(4-methylphenyl)sulfanylphenyl]-bis(4-methylphenyl)sulfanium

C28H27S2+ — CID 143426165

IUPAC[5-methyl-2-(4-methylphenyl)sulfanylphenyl]-bis(4-methylphenyl)sulfanium
SMILESCc1ccc(Sc2ccc(C)cc2[S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H27S2/c1-20-5-12-24(13-6-20)29-27-18-11-23(4)19-28(27)30(25-14-7-21(2)8-15-25)26-16-9-22(3)10-17-26/h5-19H,1-4H3/q+1
InChIKeyCZUOGXPTBOEQAT-UHFFFAOYSA-N
MW427.66 g/mol
LogP8.17
Rot. Bonds5

About [5-methyl-2-(4-methylphenyl)sulfanylphenyl]-bis(4-methylphenyl)sulfanium

[5-methyl-2-(4-methylphenyl)sulfanylphenyl]-bis(4-methylphenyl)sulfanium (PubChem CID 143426165) has the molecular formula C28H27S2+ and a molecular weight of 427.66 g/mol. Its IUPAC name is [5-methyl-2-(4-methylphenyl)sulfanylphenyl]-bis(4-methylphenyl)sulfanium.

Molecular Properties

Compound Name[5-methyl-2-(4-methylphenyl)sulfanylphenyl]-bis(4-methylphenyl)sulfanium
PubChem CID143426165
Molecular FormulaC28H27S2+
Molecular Weight427.66 g/mol
Exact Mass427.15
IUPAC Name[5-methyl-2-(4-methylphenyl)sulfanylphenyl]-bis(4-methylphenyl)sulfanium
SMILESCc1ccc(Sc2ccc(C)cc2[S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H27S2/c1-20-5-12-24(13-6-20)29-27-18-11-23(4)19-28(27)30(25-14-7-21(2)8-15-25)26-16-9-22(3)10-17-26/h5-19H,1-4H3/q+1
InChIKeyCZUOGXPTBOEQAT-UHFFFAOYSA-N
XLogP8.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.66
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-1-(4-methylphenyl)sulfanylbenzene
CID 15456660
bis(4-methoxyphenyl)-[4-[4-[(4-methoxyphenyl)-(4-methylphenyl)sulfonio]phenyl]sulfanylphenyl]sulfanium
CID 159907768
(2-methylphenyl)-[3-methyl-4-(4-phenylphenyl)sulfanylphenyl]-(4-phenylphenyl)sulfanium;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium
CID 160622812
[4-[2-chloro-4-(4-methylbenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium
CID 22619549
[3-methoxy-4-(4-phenylphenyl)sulfanylphenyl]-(2-methylphenyl)-(4-phenylphenyl)sulfanium
CID 154485672
[4-[4-bis(4-tert-butylphenyl)sulfoniophenyl]sulfanylphenyl]-bis(4-tert-butylphenyl)sulfanium;[4-[4-bis(4-methylphenyl)sulfoniophenyl]sulfanylphenyl]-bis(4-methylphenyl)sulfanium;[4-(4-tert-butylphenoxy)phenyl]-bis(4-tert-butylphenyl)sulfanium;(4-tert-butylphenyl)-[4-[4-[(4-tert-butylphenyl)-phenylsulfonio]phenyl]sulfanylphenyl]-phenylsulfanium;[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;(4-methylphenyl)-[4-[4-[(4-methylphenyl)-phenylsulfonio]phenyl]sulfanylphenyl]-phenylsulfanium
CID 160603208
[4-[4-bis(4-tert-butylphenyl)sulfoniophenyl]sulfanylphenyl]-bis(4-tert-butylphenyl)sulfanium;[4-[4-bis(4-methylphenyl)sulfoniophenoxy]phenyl]-bis(4-methylphenyl)sulfanium;(4-tert-butylphenyl)-[4-[4-[(4-tert-butylphenyl)-phenylsulfonio]phenyl]sulfanylphenyl]-phenylsulfanium;[4-(4-diphenylsulfoniophenoxy)phenyl]-diphenylsulfanium
CID 160516311
[4-[4-bis(4-tert-butylphenyl)sulfoniophenyl]sulfanylphenyl]-bis(4-tert-butylphenyl)sulfanium;[4-[4-bis(4-methylphenyl)sulfoniophenoxy]phenyl]-bis(4-methylphenyl)sulfanium;(4-tert-butylphenyl)-[4-[4-[(4-tert-butylphenyl)-phenylsulfonio]phenyl]sulfanylphenyl]-phenylsulfanium;[4-(4-diphenylsulfoniophenoxy)phenyl]-diphenylsulfanium;(4-methylphenyl)-[4-[4-[(4-methylphenyl)-phenylsulfonio]phenoxy]phenyl]-phenylsulfanium
CID 157231516
ethane;1-methyl-4-(4-methylphenyl)sulfanylbenzene
CID 123790982
2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-methylbenzene
CID 18738952
2-(4-tert-butylphenyl)sulfanyl-5-methylaniline
CID 43349635
1-[4-[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfinylphenyl]sulfanyl-2,4-dimethylbenzene
CID 67240230

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(4-methylphenyl)sulfanylphenyl]-bis(4-methylphenyl)sulfanium?
The IUPAC name of [5-methyl-2-(4-methylphenyl)sulfanylphenyl]-bis(4-methylphenyl)sulfanium (CID 143426165) is [5-methyl-2-(4-methylphenyl)sulfanylphenyl]-bis(4-methylphenyl)sulfanium.
What is the SMILES notation for [5-methyl-2-(4-methylphenyl)sulfanylphenyl]-bis(4-methylphenyl)sulfanium?
The canonical SMILES for [5-methyl-2-(4-methylphenyl)sulfanylphenyl]-bis(4-methylphenyl)sulfanium is Cc1ccc(Sc2ccc(C)cc2[S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of [5-methyl-2-(4-methylphenyl)sulfanylphenyl]-bis(4-methylphenyl)sulfanium?
The InChIKey is CZUOGXPTBOEQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27S2/c1-20-5-12-24(13-6-20)29-27-18-11-23(4)19-28(27)30(25-14-7-21(2)8-15-25)26-16-9-22(3)10-17-26/h5-19H,1-4H3/q+1.
What are the key properties of [5-methyl-2-(4-methylphenyl)sulfanylphenyl]-bis(4-methylphenyl)sulfanium?
[5-methyl-2-(4-methylphenyl)sulfanylphenyl]-bis(4-methylphenyl)sulfanium has a molecular weight of 427.66 g/mol, XLogP of 8.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(4-methylphenyl)sulfanylphenyl]-bis(4-methylphenyl)sulfanium is sourced from PubChem (CID 143426165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).