bis(4-methylphenyl)-(4-octylphenyl)sulfanium

C28H35S+ — CID 58445641

IUPACbis(4-methylphenyl)-(4-octylphenyl)sulfanium
SMILESCCCCCCCCc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H35S/c1-4-5-6-7-8-9-10-25-15-21-28(22-16-25)29(26-17-11-23(2)12-18-26)27-19-13-24(3)14-20-27/h11-22H,4-10H2,1-3H3/q+1
InChIKeyILHLUPWBSKMPHJ-UHFFFAOYSA-N
MW403.66 g/mol
LogP8.30
Rot. Bonds10

About bis(4-methylphenyl)-(4-octylphenyl)sulfanium

bis(4-methylphenyl)-(4-octylphenyl)sulfanium (PubChem CID 58445641) has the molecular formula C28H35S+ and a molecular weight of 403.66 g/mol. Its IUPAC name is bis(4-methylphenyl)-(4-octylphenyl)sulfanium.

Molecular Properties

Compound Namebis(4-methylphenyl)-(4-octylphenyl)sulfanium
PubChem CID58445641
Molecular FormulaC28H35S+
Molecular Weight403.66 g/mol
Exact Mass403.25
IUPAC Namebis(4-methylphenyl)-(4-octylphenyl)sulfanium
SMILESCCCCCCCCc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H35S/c1-4-5-6-7-8-9-10-25-15-21-28(22-16-25)29(26-17-11-23(2)12-18-26)27-19-13-24(3)14-20-27/h11-22H,4-10H2,1-3H3/q+1
InChIKeyILHLUPWBSKMPHJ-UHFFFAOYSA-N
XLogP8.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.66
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-octylbenzene
CID 11052746
bis(4-hexylphenyl)-phenylsulfanium
CID 157117757
4-methylbenzenesulfonate;tris(4-pentylphenyl)sulfanium
CID 172776115
1-hexyl-4-methylbenzene;toluene
CID 173071388
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine
CID 58273977
carbon dioxide;1-methyl-4-pentylbenzene
CID 161302666
4-methyl-N-(4-nonylphenyl)aniline
CID 71021938
1-methyl-4-(4-octylphenoxy)benzene
CID 174658357
4-methyl-N-(4-octylphenyl)aniline
CID 20625735
1-hexyl-4-(4-methylphenyl)sulfanylbenzene
CID 143882001
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-butyl-4-nonylbenzene
CID 59545302

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)-(4-octylphenyl)sulfanium?
The IUPAC name of bis(4-methylphenyl)-(4-octylphenyl)sulfanium (CID 58445641) is bis(4-methylphenyl)-(4-octylphenyl)sulfanium.
What is the SMILES notation for bis(4-methylphenyl)-(4-octylphenyl)sulfanium?
The canonical SMILES for bis(4-methylphenyl)-(4-octylphenyl)sulfanium is CCCCCCCCc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of bis(4-methylphenyl)-(4-octylphenyl)sulfanium?
The InChIKey is ILHLUPWBSKMPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35S/c1-4-5-6-7-8-9-10-25-15-21-28(22-16-25)29(26-17-11-23(2)12-18-26)27-19-13-24(3)14-20-27/h11-22H,4-10H2,1-3H3/q+1.
What are the key properties of bis(4-methylphenyl)-(4-octylphenyl)sulfanium?
bis(4-methylphenyl)-(4-octylphenyl)sulfanium has a molecular weight of 403.66 g/mol, XLogP of 8.30, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)-(4-octylphenyl)sulfanium is sourced from PubChem (CID 58445641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).