(3-methylphenyl)-(4-methylphenyl)-(4-propan-2-ylphenyl)sulfanium

C23H25S+ — CID 21028532

IUPAC(3-methylphenyl)-(4-methylphenyl)-(4-propan-2-ylphenyl)sulfanium
SMILESCc1ccc([S+](c2ccc(C(C)C)cc2)c2cccc(C)c2)cc1
InChIInChI=1S/C23H25S/c1-17(2)20-10-14-22(15-11-20)24(21-12-8-18(3)9-13-21)23-7-5-6-19(4)16-23/h5-17H,1-4H3/q+1
InChIKeyRRWDPDXUQIVDET-UHFFFAOYSA-N
MW333.52 g/mol
LogP6.52
Rot. Bonds4

About (3-methylphenyl)-(4-methylphenyl)-(4-propan-2-ylphenyl)sulfanium

(3-methylphenyl)-(4-methylphenyl)-(4-propan-2-ylphenyl)sulfanium (PubChem CID 21028532) has the molecular formula C23H25S+ and a molecular weight of 333.52 g/mol. Its IUPAC name is (3-methylphenyl)-(4-methylphenyl)-(4-propan-2-ylphenyl)sulfanium.

Molecular Properties

Compound Name(3-methylphenyl)-(4-methylphenyl)-(4-propan-2-ylphenyl)sulfanium
PubChem CID21028532
Molecular FormulaC23H25S+
Molecular Weight333.52 g/mol
Exact Mass333.17
IUPAC Name(3-methylphenyl)-(4-methylphenyl)-(4-propan-2-ylphenyl)sulfanium
SMILESCc1ccc([S+](c2ccc(C(C)C)cc2)c2cccc(C)c2)cc1
InChIInChI=1S/C23H25S/c1-17(2)20-10-14-22(15-11-20)24(21-12-8-18(3)9-13-21)23-7-5-6-19(4)16-23/h5-17H,1-4H3/q+1
InChIKeyRRWDPDXUQIVDET-UHFFFAOYSA-N
XLogP6.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 56.52
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

ethane;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene)
CID 158672688
cumene;ethane;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene
CID 158230209
(4-methylphenyl)-diphenylsulfanium bromide
CID 23133059
tris(1-methyl-4-propan-2-ylbenzene);dihydrochloride
CID 175503400
diphenyl-(4-propan-2-ylphenyl)sulfanium;(4-ethylphenyl)-diphenylsulfanium;(2-methylphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;triphenylsulfanium
CID 161235230
benzene;ethane;1-methyl-3-propan-2-ylbenzene
CID 143383161
cumene;ethane;methane;1-methyl-4-propan-2-ylbenzene
CID 159265894
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
1-methyl-3-propan-2-ylbenzene;molecular hydrogen;toluene
CID 170971912
[4-(4-methylphenyl)phenyl]-diphenylsulfanium
CID 172737703
1-methyl-4-propan-2-ylbenzene;ruthenium(2+);dichloride
CID 11551268
1-methyl-4-propan-2-ylbenzene;ruthenium(3+);triiodide
CID 175881712

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-(4-methylphenyl)-(4-propan-2-ylphenyl)sulfanium?
The IUPAC name of (3-methylphenyl)-(4-methylphenyl)-(4-propan-2-ylphenyl)sulfanium (CID 21028532) is (3-methylphenyl)-(4-methylphenyl)-(4-propan-2-ylphenyl)sulfanium.
What is the SMILES notation for (3-methylphenyl)-(4-methylphenyl)-(4-propan-2-ylphenyl)sulfanium?
The canonical SMILES for (3-methylphenyl)-(4-methylphenyl)-(4-propan-2-ylphenyl)sulfanium is Cc1ccc([S+](c2ccc(C(C)C)cc2)c2cccc(C)c2)cc1.
What is the InChIKey of (3-methylphenyl)-(4-methylphenyl)-(4-propan-2-ylphenyl)sulfanium?
The InChIKey is RRWDPDXUQIVDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25S/c1-17(2)20-10-14-22(15-11-20)24(21-12-8-18(3)9-13-21)23-7-5-6-19(4)16-23/h5-17H,1-4H3/q+1.
What are the key properties of (3-methylphenyl)-(4-methylphenyl)-(4-propan-2-ylphenyl)sulfanium?
(3-methylphenyl)-(4-methylphenyl)-(4-propan-2-ylphenyl)sulfanium has a molecular weight of 333.52 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-(4-methylphenyl)-(4-propan-2-ylphenyl)sulfanium is sourced from PubChem (CID 21028532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).