[4-(4-ethylphenyl)sulfanylphenyl]-[4-(4-methylphenyl)sulfanylphenyl]-phenylsulfanium

C33H29S3+ — CID 143787310

IUPAC[4-(4-ethylphenyl)sulfanylphenyl]-[4-(4-methylphenyl)sulfanylphenyl]-phenylsulfanium
SMILESCCc1ccc(Sc2ccc([S+](c3ccccc3)c3ccc(Sc4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C33H29S3/c1-3-26-11-15-28(16-12-26)35-30-19-23-33(24-20-30)36(31-7-5-4-6-8-31)32-21-17-29(18-22-32)34-27-13-9-25(2)10-14-27/h4-24H,3H2,1-2H3/q+1
InChIKeyCDCVGFSSZPRYFC-UHFFFAOYSA-N
MW521.80 g/mol
LogP9.96
Rot. Bonds8

About [4-(4-ethylphenyl)sulfanylphenyl]-[4-(4-methylphenyl)sulfanylphenyl]-phenylsulfanium

[4-(4-ethylphenyl)sulfanylphenyl]-[4-(4-methylphenyl)sulfanylphenyl]-phenylsulfanium (PubChem CID 143787310) has the molecular formula C33H29S3+ and a molecular weight of 521.80 g/mol. Its IUPAC name is [4-(4-ethylphenyl)sulfanylphenyl]-[4-(4-methylphenyl)sulfanylphenyl]-phenylsulfanium.

Molecular Properties

Compound Name[4-(4-ethylphenyl)sulfanylphenyl]-[4-(4-methylphenyl)sulfanylphenyl]-phenylsulfanium
PubChem CID143787310
Molecular FormulaC33H29S3+
Molecular Weight521.80 g/mol
Exact Mass521.14
IUPAC Name[4-(4-ethylphenyl)sulfanylphenyl]-[4-(4-methylphenyl)sulfanylphenyl]-phenylsulfanium
SMILESCCc1ccc(Sc2ccc([S+](c3ccccc3)c3ccc(Sc4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C33H29S3/c1-3-26-11-15-28(16-12-26)35-30-19-23-33(24-20-30)36(31-7-5-4-6-8-31)32-21-17-29(18-22-32)34-27-13-9-25(2)10-14-27/h4-24H,3H2,1-2H3/q+1
InChIKeyCDCVGFSSZPRYFC-UHFFFAOYSA-N
XLogP9.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.80
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-phenylsulfanium
CID 101131128
phenyl-bis(4-phenylsulfanylphenyl)sulfanium
CID 21049843
[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium diiodide
CID 71358485
(4-ethylphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium
CID 160790047
diphenyl-[4-(4-phenylsulfanylphenyl)phenyl]sulfanium
CID 140741745
bis(4-diphenylsulfoniophenyl)-phenylsulfanium;diphenyl-[4-[phenyl-(4-phenylsulfanylphenyl)sulfonio]phenyl]sulfanium;(4-diphenylsulfoniophenyl)-diphenylsulfanium;[4-(4-diphenylsulfoniophenyl)phenyl]-diphenylsulfanium
CID 158008394
ethylbenzene;1-ethyl-4-methylbenzene;propane
CID 160625021
1-ethyl-4-methylcyclodeca-1,3,5,7,9-pentaene
CID 123858491
(4-methylphenyl)-diphenylsulfanium bromide
CID 23133059
antimony(5+);diphenyl-(4-phenylsulfanylphenyl)sulfanium;hexafluoride
CID 170839043
ethylbenzene;methylsulfanylmethane;toluene
CID 91366881
[4-(4-methylphenyl)phenyl]-diphenylsulfanium
CID 172737703

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethylphenyl)sulfanylphenyl]-[4-(4-methylphenyl)sulfanylphenyl]-phenylsulfanium?
The IUPAC name of [4-(4-ethylphenyl)sulfanylphenyl]-[4-(4-methylphenyl)sulfanylphenyl]-phenylsulfanium (CID 143787310) is [4-(4-ethylphenyl)sulfanylphenyl]-[4-(4-methylphenyl)sulfanylphenyl]-phenylsulfanium.
What is the SMILES notation for [4-(4-ethylphenyl)sulfanylphenyl]-[4-(4-methylphenyl)sulfanylphenyl]-phenylsulfanium?
The canonical SMILES for [4-(4-ethylphenyl)sulfanylphenyl]-[4-(4-methylphenyl)sulfanylphenyl]-phenylsulfanium is CCc1ccc(Sc2ccc([S+](c3ccccc3)c3ccc(Sc4ccc(C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-(4-ethylphenyl)sulfanylphenyl]-[4-(4-methylphenyl)sulfanylphenyl]-phenylsulfanium?
The InChIKey is CDCVGFSSZPRYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29S3/c1-3-26-11-15-28(16-12-26)35-30-19-23-33(24-20-30)36(31-7-5-4-6-8-31)32-21-17-29(18-22-32)34-27-13-9-25(2)10-14-27/h4-24H,3H2,1-2H3/q+1.
What are the key properties of [4-(4-ethylphenyl)sulfanylphenyl]-[4-(4-methylphenyl)sulfanylphenyl]-phenylsulfanium?
[4-(4-ethylphenyl)sulfanylphenyl]-[4-(4-methylphenyl)sulfanylphenyl]-phenylsulfanium has a molecular weight of 521.80 g/mol, XLogP of 9.96, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethylphenyl)sulfanylphenyl]-[4-(4-methylphenyl)sulfanylphenyl]-phenylsulfanium is sourced from PubChem (CID 143787310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).