1,2-dimethyl-4-methylsulfonylbenzene;ethane

C11H18O2S — CID 142336805

IUPAC1,2-dimethyl-4-methylsulfonylbenzene;ethane
SMILESCC.Cc1ccc(S(C)(=O)=O)cc1C
InChIInChI=1S/C9H12O2S.C2H6/c1-7-4-5-9(6-8(7)2)12(3,10)11;1-2/h4-6H,1-3H3;1-2H3
InChIKeyHGKYJDHDNKIHHI-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.73
Rot. Bonds1

About 1,2-dimethyl-4-methylsulfonylbenzene;ethane

1,2-dimethyl-4-methylsulfonylbenzene;ethane (PubChem CID 142336805) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is 1,2-dimethyl-4-methylsulfonylbenzene;ethane.

Molecular Properties

Compound Name1,2-dimethyl-4-methylsulfonylbenzene;ethane
PubChem CID142336805
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Name1,2-dimethyl-4-methylsulfonylbenzene;ethane
SMILESCC.Cc1ccc(S(C)(=O)=O)cc1C
InChIInChI=1S/C9H12O2S.C2H6/c1-7-4-5-9(6-8(7)2)12(3,10)11;1-2/h4-6H,1-3H3;1-2H3
InChIKeyHGKYJDHDNKIHHI-UHFFFAOYSA-N
XLogP2.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tris(3,4-dimethylbenzenesulfonate);indium(3+)
CID 18547268
gallium tris(3,4-dimethylbenzenesulfonate)
CID 22603969
3,4-dimethylbenzenesulfonic acid;iron
CID 174654800
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
bis(2-methyl-4-methylsulfonylphenyl)methanone
CID 141299848
2-methyl-5-methylsulfonylbenzenesulfonamide
CID 597880
1,2-dimethyl-4-propan-2-ylsulfonylbenzene
CID 58551166
calcium;3,4-dimethylbenzenesulfonic acid;hydride
CID 173320059
2-methyl-4-methylsulfonyl-1-(trifluoromethyl)benzene
CID 162551925
1-(3,4-dimethylphenyl)-4-(4-methylsulfonylphenyl)piperazine
CID 133451865
1-(2-methyl-4-methylsulfonylphenyl)ethanamine
CID 117304474
(3,4-dimethylphenyl)-ethyl-imino-oxo-λ6-sulfane
CID 125425039

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-methylsulfonylbenzene;ethane?
The IUPAC name of 1,2-dimethyl-4-methylsulfonylbenzene;ethane (CID 142336805) is 1,2-dimethyl-4-methylsulfonylbenzene;ethane.
What is the SMILES notation for 1,2-dimethyl-4-methylsulfonylbenzene;ethane?
The canonical SMILES for 1,2-dimethyl-4-methylsulfonylbenzene;ethane is CC.Cc1ccc(S(C)(=O)=O)cc1C.
What is the InChIKey of 1,2-dimethyl-4-methylsulfonylbenzene;ethane?
The InChIKey is HGKYJDHDNKIHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S.C2H6/c1-7-4-5-9(6-8(7)2)12(3,10)11;1-2/h4-6H,1-3H3;1-2H3.
What are the key properties of 1,2-dimethyl-4-methylsulfonylbenzene;ethane?
1,2-dimethyl-4-methylsulfonylbenzene;ethane has a molecular weight of 214.33 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-methylsulfonylbenzene;ethane is sourced from PubChem (CID 142336805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).