1-[4-[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfinylphenyl]sulfanyl-2,4-dimethylbenzene

C28H26OS3 — CID 67240230

IUPAC1-[4-[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfinylphenyl]sulfanyl-2,4-dimethylbenzene
SMILESCc1ccc(Sc2ccc(S(=O)c3ccc(Sc4ccc(C)cc4C)cc3)cc2)c(C)c1
InChIInChI=1S/C28H26OS3/c1-19-5-15-27(21(3)17-19)30-23-7-11-25(12-8-23)32(29)26-13-9-24(10-14-26)31-28-16-6-20(2)18-22(28)4/h5-18H,1-4H3
InChIKeyUNSCGJGDAQXEJX-UHFFFAOYSA-N
MW474.72 g/mol
LogP8.39
Rot. Bonds6

About 1-[4-[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfinylphenyl]sulfanyl-2,4-dimethylbenzene

1-[4-[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfinylphenyl]sulfanyl-2,4-dimethylbenzene (PubChem CID 67240230) has the molecular formula C28H26OS3 and a molecular weight of 474.72 g/mol. Its IUPAC name is 1-[4-[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfinylphenyl]sulfanyl-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-[4-[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfinylphenyl]sulfanyl-2,4-dimethylbenzene
PubChem CID67240230
Molecular FormulaC28H26OS3
Molecular Weight474.72 g/mol
Exact Mass474.11
IUPAC Name1-[4-[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfinylphenyl]sulfanyl-2,4-dimethylbenzene
SMILESCc1ccc(Sc2ccc(S(=O)c3ccc(Sc4ccc(C)cc4C)cc3)cc2)c(C)c1
InChIInChI=1S/C28H26OS3/c1-19-5-15-27(21(3)17-19)30-23-7-11-25(12-8-23)32(29)26-13-9-24(10-14-26)31-28-16-6-20(2)18-22(28)4/h5-18H,1-4H3
InChIKeyUNSCGJGDAQXEJX-UHFFFAOYSA-N
XLogP8.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.72
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfinylphenyl]sulfanyl-2,4-dimethylbenzene?
The IUPAC name of 1-[4-[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfinylphenyl]sulfanyl-2,4-dimethylbenzene (CID 67240230) is 1-[4-[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfinylphenyl]sulfanyl-2,4-dimethylbenzene.
What is the SMILES notation for 1-[4-[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfinylphenyl]sulfanyl-2,4-dimethylbenzene?
The canonical SMILES for 1-[4-[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfinylphenyl]sulfanyl-2,4-dimethylbenzene is Cc1ccc(Sc2ccc(S(=O)c3ccc(Sc4ccc(C)cc4C)cc3)cc2)c(C)c1.
What is the InChIKey of 1-[4-[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfinylphenyl]sulfanyl-2,4-dimethylbenzene?
The InChIKey is UNSCGJGDAQXEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26OS3/c1-19-5-15-27(21(3)17-19)30-23-7-11-25(12-8-23)32(29)26-13-9-24(10-14-26)31-28-16-6-20(2)18-22(28)4/h5-18H,1-4H3.
What are the key properties of 1-[4-[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfinylphenyl]sulfanyl-2,4-dimethylbenzene?
1-[4-[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfinylphenyl]sulfanyl-2,4-dimethylbenzene has a molecular weight of 474.72 g/mol, XLogP of 8.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,4-dimethylphenyl)sulfanylphenyl]sulfinylphenyl]sulfanyl-2,4-dimethylbenzene is sourced from PubChem (CID 67240230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).