1,2,3,4,5-pentamethyl-6-(2,3,4,5,6-pentamethylphenyl)sulfanylbenzene

C22H30S — CID 20581812

IUPAC1,2,3,4,5-pentamethyl-6-(2,3,4,5,6-pentamethylphenyl)sulfanylbenzene
SMILESCc1c(C)c(C)c(Sc2c(C)c(C)c(C)c(C)c2C)c(C)c1C
InChIInChI=1S/C22H30S/c1-11-13(3)17(7)21(18(8)14(11)4)23-22-19(9)15(5)12(2)16(6)20(22)10/h1-10H3
InChIKeyWSCYXVGZXJSUEZ-UHFFFAOYSA-N
MW326.55 g/mol
LogP6.92
Rot. Bonds2

About 1,2,3,4,5-pentamethyl-6-(2,3,4,5,6-pentamethylphenyl)sulfanylbenzene

1,2,3,4,5-pentamethyl-6-(2,3,4,5,6-pentamethylphenyl)sulfanylbenzene (PubChem CID 20581812) has the molecular formula C22H30S and a molecular weight of 326.55 g/mol. Its IUPAC name is 1,2,3,4,5-pentamethyl-6-(2,3,4,5,6-pentamethylphenyl)sulfanylbenzene.

Molecular Properties

Compound Name1,2,3,4,5-pentamethyl-6-(2,3,4,5,6-pentamethylphenyl)sulfanylbenzene
PubChem CID20581812
Molecular FormulaC22H30S
Molecular Weight326.55 g/mol
Exact Mass326.21
IUPAC Name1,2,3,4,5-pentamethyl-6-(2,3,4,5,6-pentamethylphenyl)sulfanylbenzene
SMILESCc1c(C)c(C)c(Sc2c(C)c(C)c(C)c(C)c2C)c(C)c1C
InChIInChI=1S/C22H30S/c1-11-13(3)17(7)21(18(8)14(11)4)23-22-19(9)15(5)12(2)16(6)20(22)10/h1-10H3
InChIKeyWSCYXVGZXJSUEZ-UHFFFAOYSA-N
XLogP6.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.55
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentamethyl-6-(2,3,4,5,6-pentamethylphenyl)sulfanylbenzene?
The IUPAC name of 1,2,3,4,5-pentamethyl-6-(2,3,4,5,6-pentamethylphenyl)sulfanylbenzene (CID 20581812) is 1,2,3,4,5-pentamethyl-6-(2,3,4,5,6-pentamethylphenyl)sulfanylbenzene.
What is the SMILES notation for 1,2,3,4,5-pentamethyl-6-(2,3,4,5,6-pentamethylphenyl)sulfanylbenzene?
The canonical SMILES for 1,2,3,4,5-pentamethyl-6-(2,3,4,5,6-pentamethylphenyl)sulfanylbenzene is Cc1c(C)c(C)c(Sc2c(C)c(C)c(C)c(C)c2C)c(C)c1C.
What is the InChIKey of 1,2,3,4,5-pentamethyl-6-(2,3,4,5,6-pentamethylphenyl)sulfanylbenzene?
The InChIKey is WSCYXVGZXJSUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30S/c1-11-13(3)17(7)21(18(8)14(11)4)23-22-19(9)15(5)12(2)16(6)20(22)10/h1-10H3.
What are the key properties of 1,2,3,4,5-pentamethyl-6-(2,3,4,5,6-pentamethylphenyl)sulfanylbenzene?
1,2,3,4,5-pentamethyl-6-(2,3,4,5,6-pentamethylphenyl)sulfanylbenzene has a molecular weight of 326.55 g/mol, XLogP of 6.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentamethyl-6-(2,3,4,5,6-pentamethylphenyl)sulfanylbenzene is sourced from PubChem (CID 20581812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).