1,2-dimethyl-4-[4-(4-methylphenyl)sulfanylphenyl]sulfonylbenzene

C21H20O2S2 — CID 3090076

IUPAC1,2-dimethyl-4-[4-(4-methylphenyl)sulfanylphenyl]sulfonylbenzene
SMILESCc1ccc(Sc2ccc(S(=O)(=O)c3ccc(C)c(C)c3)cc2)cc1
InChIInChI=1S/C21H20O2S2/c1-15-4-7-18(8-5-15)24-19-9-12-20(13-10-19)25(22,23)21-11-6-16(2)17(3)14-21/h4-14H,1-3H3
InChIKeyVIUYQLKFROUJRG-UHFFFAOYSA-N
MW368.52 g/mol
LogP5.60
Rot. Bonds4

About 1,2-dimethyl-4-[4-(4-methylphenyl)sulfanylphenyl]sulfonylbenzene

1,2-dimethyl-4-[4-(4-methylphenyl)sulfanylphenyl]sulfonylbenzene (PubChem CID 3090076) has the molecular formula C21H20O2S2 and a molecular weight of 368.52 g/mol. Its IUPAC name is 1,2-dimethyl-4-[4-(4-methylphenyl)sulfanylphenyl]sulfonylbenzene.

Molecular Properties

Compound Name1,2-dimethyl-4-[4-(4-methylphenyl)sulfanylphenyl]sulfonylbenzene
PubChem CID3090076
Molecular FormulaC21H20O2S2
Molecular Weight368.52 g/mol
Exact Mass368.09
IUPAC Name1,2-dimethyl-4-[4-(4-methylphenyl)sulfanylphenyl]sulfonylbenzene
SMILESCc1ccc(Sc2ccc(S(=O)(=O)c3ccc(C)c(C)c3)cc2)cc1
InChIInChI=1S/C21H20O2S2/c1-15-4-7-18(8-5-15)24-19-9-12-20(13-10-19)25(22,23)21-11-6-16(2)17(3)14-21/h4-14H,1-3H3
InChIKeyVIUYQLKFROUJRG-UHFFFAOYSA-N
XLogP5.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-[4-(4-methylphenyl)sulfanylphenyl]sulfonylbenzene?
The IUPAC name of 1,2-dimethyl-4-[4-(4-methylphenyl)sulfanylphenyl]sulfonylbenzene (CID 3090076) is 1,2-dimethyl-4-[4-(4-methylphenyl)sulfanylphenyl]sulfonylbenzene.
What is the SMILES notation for 1,2-dimethyl-4-[4-(4-methylphenyl)sulfanylphenyl]sulfonylbenzene?
The canonical SMILES for 1,2-dimethyl-4-[4-(4-methylphenyl)sulfanylphenyl]sulfonylbenzene is Cc1ccc(Sc2ccc(S(=O)(=O)c3ccc(C)c(C)c3)cc2)cc1.
What is the InChIKey of 1,2-dimethyl-4-[4-(4-methylphenyl)sulfanylphenyl]sulfonylbenzene?
The InChIKey is VIUYQLKFROUJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2S2/c1-15-4-7-18(8-5-15)24-19-9-12-20(13-10-19)25(22,23)21-11-6-16(2)17(3)14-21/h4-14H,1-3H3.
What are the key properties of 1,2-dimethyl-4-[4-(4-methylphenyl)sulfanylphenyl]sulfonylbenzene?
1,2-dimethyl-4-[4-(4-methylphenyl)sulfanylphenyl]sulfonylbenzene has a molecular weight of 368.52 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-[4-(4-methylphenyl)sulfanylphenyl]sulfonylbenzene is sourced from PubChem (CID 3090076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).