1-methyl-4-(methylsulfanylmethylsulfonyl)benzene

C9H12O2S2 — CID 548421

IUPAC1-methyl-4-(methylsulfanylmethylsulfonyl)benzene
SMILESCSCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C9H12O2S2/c1-8-3-5-9(6-4-8)13(10,11)7-12-2/h3-6H,7H2,1-2H3
InChIKeyXAARLLNXZJTFPQ-UHFFFAOYSA-N
MW216.33 g/mol
LogP2.09
Rot. Bonds3

About 1-methyl-4-(methylsulfanylmethylsulfonyl)benzene

1-methyl-4-(methylsulfanylmethylsulfonyl)benzene (PubChem CID 548421) has the molecular formula C9H12O2S2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 1-methyl-4-(methylsulfanylmethylsulfonyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(methylsulfanylmethylsulfonyl)benzene
PubChem CID548421
Molecular FormulaC9H12O2S2
Molecular Weight216.33 g/mol
Exact Mass216.03
IUPAC Name1-methyl-4-(methylsulfanylmethylsulfonyl)benzene
SMILESCSCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C9H12O2S2/c1-8-3-5-9(6-4-8)13(10,11)7-12-2/h3-6H,7H2,1-2H3
InChIKeyXAARLLNXZJTFPQ-UHFFFAOYSA-N
XLogP2.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(methylsulfanylmethylsulfonyl)benzene?
The IUPAC name of 1-methyl-4-(methylsulfanylmethylsulfonyl)benzene (CID 548421) is 1-methyl-4-(methylsulfanylmethylsulfonyl)benzene.
What is the SMILES notation for 1-methyl-4-(methylsulfanylmethylsulfonyl)benzene?
The canonical SMILES for 1-methyl-4-(methylsulfanylmethylsulfonyl)benzene is CSCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-(methylsulfanylmethylsulfonyl)benzene?
The InChIKey is XAARLLNXZJTFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S2/c1-8-3-5-9(6-4-8)13(10,11)7-12-2/h3-6H,7H2,1-2H3.
What are the key properties of 1-methyl-4-(methylsulfanylmethylsulfonyl)benzene?
1-methyl-4-(methylsulfanylmethylsulfonyl)benzene has a molecular weight of 216.33 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(methylsulfanylmethylsulfonyl)benzene is sourced from PubChem (CID 548421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).