1,3,5-trimethyl-2-methylsulfonylbenzene

C10H14O2S — CID 577272

IUPAC1,3,5-trimethyl-2-methylsulfonylbenzene
SMILESCc1cc(C)c(S(C)(=O)=O)c(C)c1
InChIInChI=1S/C10H14O2S/c1-7-5-8(2)10(9(3)6-7)13(4,11)12/h5-6H,1-4H3
InChIKeyVTSJEUVPFFSEBN-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.02
Rot. Bonds1

About 1,3,5-trimethyl-2-methylsulfonylbenzene

1,3,5-trimethyl-2-methylsulfonylbenzene (PubChem CID 577272) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is 1,3,5-trimethyl-2-methylsulfonylbenzene.

Molecular Properties

Compound Name1,3,5-trimethyl-2-methylsulfonylbenzene
PubChem CID577272
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name1,3,5-trimethyl-2-methylsulfonylbenzene
SMILESCc1cc(C)c(S(C)(=O)=O)c(C)c1
InChIInChI=1S/C10H14O2S/c1-7-5-8(2)10(9(3)6-7)13(4,11)12/h5-6H,1-4H3
InChIKeyVTSJEUVPFFSEBN-UHFFFAOYSA-N
XLogP2.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-1,2,3-tris(methylsulfonyl)benzene
CID 91380016
2-tert-butylsulfonyl-1,3,5-trimethylbenzene
CID 4069856
2,4,6-trimethyl-3-methylsulfonylbenzenesulfonyl chloride
CID 82276085
amino 2,4,6-trimethylbenzenesulfonate
CID 11830845
2,4-dimethyl-6-methylsulfonylaniline
CID 23442810
2-(2,4,6-trimethylphenyl)sulfonylpropan-2-amine
CID 117036213
trihydroxy-(2,4,6-trimethylphenyl)-λ4-sulfane
CID 90820463
N-methoxy-2,4,6-trimethyl-N-(2,4,6-trimethylphenyl)sulfonylbenzenesulfonamide
CID 169432194
2-(2,4,6-trimethylphenyl)sulfonylethanol
CID 116852753
2,4,6-trimethyl-N-(oxomethylidene)benzenesulfonamide
CID 82080794
2,3,5-trimethylbenzenesulfonyl chloride
CID 87650117
N-(4,5-dimethyl-1H-pyrazol-3-yl)-2,4,6-trimethylbenzenesulfonamide
CID 115750900

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-2-methylsulfonylbenzene?
The IUPAC name of 1,3,5-trimethyl-2-methylsulfonylbenzene (CID 577272) is 1,3,5-trimethyl-2-methylsulfonylbenzene.
What is the SMILES notation for 1,3,5-trimethyl-2-methylsulfonylbenzene?
The canonical SMILES for 1,3,5-trimethyl-2-methylsulfonylbenzene is Cc1cc(C)c(S(C)(=O)=O)c(C)c1.
What is the InChIKey of 1,3,5-trimethyl-2-methylsulfonylbenzene?
The InChIKey is VTSJEUVPFFSEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-7-5-8(2)10(9(3)6-7)13(4,11)12/h5-6H,1-4H3.
What are the key properties of 1,3,5-trimethyl-2-methylsulfonylbenzene?
1,3,5-trimethyl-2-methylsulfonylbenzene has a molecular weight of 198.29 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-2-methylsulfonylbenzene is sourced from PubChem (CID 577272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).