(4-decyl-2-methylphenyl)-diphenylsulfanium

C29H37S+ — CID 22057431

IUPAC(4-decyl-2-methylphenyl)-diphenylsulfanium
SMILESCCCCCCCCCCc1ccc([S+](c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C29H37S/c1-3-4-5-6-7-8-9-12-17-26-22-23-29(25(2)24-26)30(27-18-13-10-14-19-27)28-20-15-11-16-21-28/h10-11,13-16,18-24H,3-9,12,17H2,1-2H3/q+1
InChIKeyJBXOJAGLPASOEL-UHFFFAOYSA-N
MW417.68 g/mol
LogP8.77
Rot. Bonds12

About (4-decyl-2-methylphenyl)-diphenylsulfanium

(4-decyl-2-methylphenyl)-diphenylsulfanium (PubChem CID 22057431) has the molecular formula C29H37S+ and a molecular weight of 417.68 g/mol. Its IUPAC name is (4-decyl-2-methylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name(4-decyl-2-methylphenyl)-diphenylsulfanium
PubChem CID22057431
Molecular FormulaC29H37S+
Molecular Weight417.68 g/mol
Exact Mass417.26
IUPAC Name(4-decyl-2-methylphenyl)-diphenylsulfanium
SMILESCCCCCCCCCCc1ccc([S+](c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C29H37S/c1-3-4-5-6-7-8-9-12-17-26-22-23-29(25(2)24-26)30(27-18-13-10-14-19-27)28-20-15-11-16-21-28/h10-11,13-16,18-24H,3-9,12,17H2,1-2H3/q+1
InChIKeyJBXOJAGLPASOEL-UHFFFAOYSA-N
XLogP8.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.68
LogP ≤ 58.77
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

bis(4-hexylphenyl)-phenylsulfanium
CID 157117757
1,2-dimethyl-4-octylbenzene
CID 14044616
diphenyl-(2,4,6-trimethylphenyl)sulfanium;(4-hexylphenyl)-diphenylsulfanium;(2-methylphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);(4-octylphenyl)-diphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
CID 159034769
2,4-dihexyl-1-methylbenzene;toluene
CID 173347627
4-hexyl-2-methylbenzenethiol
CID 139814774
bis(4-methylphenyl)-(4-octylphenyl)sulfanium
CID 58445641
2-methyl-4-octadecylphenol
CID 3022311
4-heptyl-2-methylaniline
CID 23348805
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374

Frequently Asked Questions

What is the IUPAC name of (4-decyl-2-methylphenyl)-diphenylsulfanium?
The IUPAC name of (4-decyl-2-methylphenyl)-diphenylsulfanium (CID 22057431) is (4-decyl-2-methylphenyl)-diphenylsulfanium.
What is the SMILES notation for (4-decyl-2-methylphenyl)-diphenylsulfanium?
The canonical SMILES for (4-decyl-2-methylphenyl)-diphenylsulfanium is CCCCCCCCCCc1ccc([S+](c2ccccc2)c2ccccc2)c(C)c1.
What is the InChIKey of (4-decyl-2-methylphenyl)-diphenylsulfanium?
The InChIKey is JBXOJAGLPASOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37S/c1-3-4-5-6-7-8-9-12-17-26-22-23-29(25(2)24-26)30(27-18-13-10-14-19-27)28-20-15-11-16-21-28/h10-11,13-16,18-24H,3-9,12,17H2,1-2H3/q+1.
What are the key properties of (4-decyl-2-methylphenyl)-diphenylsulfanium?
(4-decyl-2-methylphenyl)-diphenylsulfanium has a molecular weight of 417.68 g/mol, XLogP of 8.77, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-decyl-2-methylphenyl)-diphenylsulfanium is sourced from PubChem (CID 22057431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).