1-[(2-methylpropan-2-yl)oxy]-4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylbenzene

C23H24OS3 — CID 101200720

IUPAC1-[(2-methylpropan-2-yl)oxy]-4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylbenzene
SMILESCSc1ccc(Sc2ccc(Sc3ccc(OC(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C23H24OS3/c1-23(2,3)24-17-5-7-19(8-6-17)26-21-13-15-22(16-14-21)27-20-11-9-18(25-4)10-12-20/h5-16H,1-4H3
InChIKeyJHXWJJWXMWYSNG-UHFFFAOYSA-N
MW412.65 g/mol
LogP7.89
Rot. Bonds6

About 1-[(2-methylpropan-2-yl)oxy]-4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylbenzene

1-[(2-methylpropan-2-yl)oxy]-4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylbenzene (PubChem CID 101200720) has the molecular formula C23H24OS3 and a molecular weight of 412.65 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxy]-4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylbenzene.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxy]-4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylbenzene
PubChem CID101200720
Molecular FormulaC23H24OS3
Molecular Weight412.65 g/mol
Exact Mass412.10
IUPAC Name1-[(2-methylpropan-2-yl)oxy]-4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylbenzene
SMILESCSc1ccc(Sc2ccc(Sc3ccc(OC(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C23H24OS3/c1-23(2,3)24-17-5-7-19(8-6-17)26-21-13-15-22(16-14-21)27-20-11-9-18(25-4)10-12-20/h5-16H,1-4H3
InChIKeyJHXWJJWXMWYSNG-UHFFFAOYSA-N
XLogP7.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.65
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylbenzene?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylbenzene (CID 101200720) is 1-[(2-methylpropan-2-yl)oxy]-4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylbenzene.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxy]-4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylbenzene?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxy]-4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylbenzene is CSc1ccc(Sc2ccc(Sc3ccc(OC(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxy]-4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylbenzene?
The InChIKey is JHXWJJWXMWYSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24OS3/c1-23(2,3)24-17-5-7-19(8-6-17)26-21-13-15-22(16-14-21)27-20-11-9-18(25-4)10-12-20/h5-16H,1-4H3.
What are the key properties of 1-[(2-methylpropan-2-yl)oxy]-4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylbenzene?
1-[(2-methylpropan-2-yl)oxy]-4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylbenzene has a molecular weight of 412.65 g/mol, XLogP of 7.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxy]-4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylbenzene is sourced from PubChem (CID 101200720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).