1,4-dimethyl-2-methylsulfonylbenzene

C9H12O2S — CID 2758617

IUPAC1,4-dimethyl-2-methylsulfonylbenzene
SMILESCc1ccc(C)c(S(C)(=O)=O)c1
InChIInChI=1S/C9H12O2S/c1-7-4-5-8(2)9(6-7)12(3,10)11/h4-6H,1-3H3
InChIKeyWDIWSBKKOOKBJR-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.71
Rot. Bonds1

About 1,4-dimethyl-2-methylsulfonylbenzene

1,4-dimethyl-2-methylsulfonylbenzene (PubChem CID 2758617) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is 1,4-dimethyl-2-methylsulfonylbenzene.

Molecular Properties

Compound Name1,4-dimethyl-2-methylsulfonylbenzene
PubChem CID2758617
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name1,4-dimethyl-2-methylsulfonylbenzene
SMILESCc1ccc(C)c(S(C)(=O)=O)c1
InChIInChI=1S/C9H12O2S/c1-7-4-5-8(2)9(6-7)12(3,10)11/h4-6H,1-3H3
InChIKeyWDIWSBKKOOKBJR-UHFFFAOYSA-N
XLogP1.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,4-dimethyl-2-methylsulfonylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-methylsulfonylbenzene?
The IUPAC name of 1,4-dimethyl-2-methylsulfonylbenzene (CID 2758617) is 1,4-dimethyl-2-methylsulfonylbenzene.
What is the SMILES notation for 1,4-dimethyl-2-methylsulfonylbenzene?
The canonical SMILES for 1,4-dimethyl-2-methylsulfonylbenzene is Cc1ccc(C)c(S(C)(=O)=O)c1.
What is the InChIKey of 1,4-dimethyl-2-methylsulfonylbenzene?
The InChIKey is WDIWSBKKOOKBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-7-4-5-8(2)9(6-7)12(3,10)11/h4-6H,1-3H3.
What are the key properties of 1,4-dimethyl-2-methylsulfonylbenzene?
1,4-dimethyl-2-methylsulfonylbenzene has a molecular weight of 184.26 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-methylsulfonylbenzene is sourced from PubChem (CID 2758617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).