(4-ethylphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium

C57H49S3+3 — CID 160790047

IUPAC(4-ethylphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium
SMILESCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H19S.C19H17S.C18H13S/c1-2-17-13-15-20(16-14-17)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h3-16H,2H2,1H3;2-15H,1H3;1-13H/q3*+1
InChIKeySBSGOGDAWWQGOM-UHFFFAOYSA-N
MW830.22 g/mol
LogP16.17
Rot. Bonds8

About (4-ethylphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium

(4-ethylphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium (PubChem CID 160790047) has the molecular formula C57H49S3+3 and a molecular weight of 830.22 g/mol. Its IUPAC name is (4-ethylphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium.

Molecular Properties

Compound Name(4-ethylphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium
PubChem CID160790047
Molecular FormulaC57H49S3+3
Molecular Weight830.22 g/mol
Exact Mass829.30
IUPAC Name(4-ethylphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium
SMILESCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H19S.C19H17S.C18H13S/c1-2-17-13-15-20(16-14-17)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h3-16H,2H2,1H3;2-15H,1H3;1-13H/q3*+1
InChIKeySBSGOGDAWWQGOM-UHFFFAOYSA-N
XLogP16.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.22
LogP ≤ 516.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-ethylphenyl)sulfanylphenyl]-[4-(4-methylphenyl)sulfanylphenyl]-phenylsulfanium
CID 143787310
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
[4-(4-methylphenyl)phenyl]-diphenylsulfanium
CID 172737703
diphenyl-(4-propan-2-ylphenyl)sulfanium;(4-ethylphenyl)-diphenylsulfanium;(2-methylphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium
CID 161235230
bis(1-ethyl-4-methylbenzene);hydrate
CID 175281588
1-ethyl-4-methylbenzene;propane
CID 144580802
10-phenylthioxanthen-10-ium-9-one
CID 18471230
ethylbenzene;methylsulfanylmethane;toluene
CID 91366881
bis(4-methylphenyl)-phenylsulfanium tetrafluoroborate
CID 23133245
N-(4-ethylphenyl)-4-methyl-N-phenylaniline
CID 58800452

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium?
The IUPAC name of (4-ethylphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium (CID 160790047) is (4-ethylphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium.
What is the SMILES notation for (4-ethylphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium?
The canonical SMILES for (4-ethylphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium is CCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of (4-ethylphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium?
The InChIKey is SBSGOGDAWWQGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19S.C19H17S.C18H13S/c1-2-17-13-15-20(16-14-17)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h3-16H,2H2,1H3;2-15H,1H3;1-13H/q3*+1.
What are the key properties of (4-ethylphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium?
(4-ethylphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium has a molecular weight of 830.22 g/mol, XLogP of 16.17, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 160790047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).