5-butylsulfanyl-2-(4-butylsulfanyl-2,6-diethylphenyl)sulfanyl-1,3-diethylbenzene

C28H42S3 — CID 139623484

IUPAC5-butylsulfanyl-2-(4-butylsulfanyl-2,6-diethylphenyl)sulfanyl-1,3-diethylbenzene
SMILESCCCCSc1cc(CC)c(Sc2c(CC)cc(SCCCC)cc2CC)c(CC)c1
InChIInChI=1S/C28H42S3/c1-7-13-15-29-25-17-21(9-3)27(22(10-4)18-25)31-28-23(11-5)19-26(20-24(28)12-6)30-16-14-8-2/h17-20H,7-16H2,1-6H3
InChIKeyQUVHSVSJSMMFGD-UHFFFAOYSA-N
MW474.85 g/mol
LogP9.87
Rot. Bonds14

About 5-butylsulfanyl-2-(4-butylsulfanyl-2,6-diethylphenyl)sulfanyl-1,3-diethylbenzene

5-butylsulfanyl-2-(4-butylsulfanyl-2,6-diethylphenyl)sulfanyl-1,3-diethylbenzene (PubChem CID 139623484) has the molecular formula C28H42S3 and a molecular weight of 474.85 g/mol. Its IUPAC name is 5-butylsulfanyl-2-(4-butylsulfanyl-2,6-diethylphenyl)sulfanyl-1,3-diethylbenzene.

Molecular Properties

Compound Name5-butylsulfanyl-2-(4-butylsulfanyl-2,6-diethylphenyl)sulfanyl-1,3-diethylbenzene
PubChem CID139623484
Molecular FormulaC28H42S3
Molecular Weight474.85 g/mol
Exact Mass474.24
IUPAC Name5-butylsulfanyl-2-(4-butylsulfanyl-2,6-diethylphenyl)sulfanyl-1,3-diethylbenzene
SMILESCCCCSc1cc(CC)c(Sc2c(CC)cc(SCCCC)cc2CC)c(CC)c1
InChIInChI=1S/C28H42S3/c1-7-13-15-29-25-17-21(9-3)27(22(10-4)18-25)31-28-23(11-5)19-26(20-24(28)12-6)30-16-14-8-2/h17-20H,7-16H2,1-6H3
InChIKeyQUVHSVSJSMMFGD-UHFFFAOYSA-N
XLogP9.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.85
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butylsulfanyl-2-(4-butylsulfanyl-2,6-diethylphenyl)sulfanyl-1,3-diethylbenzene?
The IUPAC name of 5-butylsulfanyl-2-(4-butylsulfanyl-2,6-diethylphenyl)sulfanyl-1,3-diethylbenzene (CID 139623484) is 5-butylsulfanyl-2-(4-butylsulfanyl-2,6-diethylphenyl)sulfanyl-1,3-diethylbenzene.
What is the SMILES notation for 5-butylsulfanyl-2-(4-butylsulfanyl-2,6-diethylphenyl)sulfanyl-1,3-diethylbenzene?
The canonical SMILES for 5-butylsulfanyl-2-(4-butylsulfanyl-2,6-diethylphenyl)sulfanyl-1,3-diethylbenzene is CCCCSc1cc(CC)c(Sc2c(CC)cc(SCCCC)cc2CC)c(CC)c1.
What is the InChIKey of 5-butylsulfanyl-2-(4-butylsulfanyl-2,6-diethylphenyl)sulfanyl-1,3-diethylbenzene?
The InChIKey is QUVHSVSJSMMFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42S3/c1-7-13-15-29-25-17-21(9-3)27(22(10-4)18-25)31-28-23(11-5)19-26(20-24(28)12-6)30-16-14-8-2/h17-20H,7-16H2,1-6H3.
What are the key properties of 5-butylsulfanyl-2-(4-butylsulfanyl-2,6-diethylphenyl)sulfanyl-1,3-diethylbenzene?
5-butylsulfanyl-2-(4-butylsulfanyl-2,6-diethylphenyl)sulfanyl-1,3-diethylbenzene has a molecular weight of 474.85 g/mol, XLogP of 9.87, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfanyl-2-(4-butylsulfanyl-2,6-diethylphenyl)sulfanyl-1,3-diethylbenzene is sourced from PubChem (CID 139623484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).