1,4-dimethyl-2-(2-propan-2-ylsulfonylethoxy)benzene

C13H20O3S — CID 106732643

IUPAC1,4-dimethyl-2-(2-propan-2-ylsulfonylethoxy)benzene
SMILESCc1ccc(C)c(OCCS(=O)(=O)C(C)C)c1
InChIInChI=1S/C13H20O3S/c1-10(2)17(14,15)8-7-16-13-9-11(3)5-6-12(13)4/h5-6,9-10H,7-8H2,1-4H3
InChIKeyVXRBJPBDBGZQEE-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.51
Rot. Bonds5

About 1,4-dimethyl-2-(2-propan-2-ylsulfonylethoxy)benzene

1,4-dimethyl-2-(2-propan-2-ylsulfonylethoxy)benzene (PubChem CID 106732643) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1,4-dimethyl-2-(2-propan-2-ylsulfonylethoxy)benzene.

Molecular Properties

Compound Name1,4-dimethyl-2-(2-propan-2-ylsulfonylethoxy)benzene
PubChem CID106732643
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name1,4-dimethyl-2-(2-propan-2-ylsulfonylethoxy)benzene
SMILESCc1ccc(C)c(OCCS(=O)(=O)C(C)C)c1
InChIInChI=1S/C13H20O3S/c1-10(2)17(14,15)8-7-16-13-9-11(3)5-6-12(13)4/h5-6,9-10H,7-8H2,1-4H3
InChIKeyVXRBJPBDBGZQEE-UHFFFAOYSA-N
XLogP2.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-1-methyl-2-(2-propan-2-ylsulfonylethoxy)benzene
CID 106732640
1,4-dimethyl-2-(2-methylsulfonylethoxy)benzene
CID 112727927
N-ethyl-1-[4-methyl-2-(2-propan-2-ylsulfonylethoxy)phenyl]ethanamine
CID 106722324
2,5-dimethyl-N-(2-propan-2-ylsulfonylethyl)aniline
CID 106723108
N-[2-(2,5-dimethylphenoxy)ethyl]ethanesulfonamide
CID 113100852
N-[2-(2,5-dimethylphenoxy)ethyl]-3-methylbutan-2-amine
CID 60690317
3,5-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzonitrile
CID 106724797
propan-2-yl 3-(2,5-dimethylphenoxy)propanoate
CID 112722920
(2S)-5-(2,5-dimethylphenoxy)-2-methylpentanoic acid
CID 92849810
2-methyl-4-(2-propan-2-ylsulfonylethoxy)aniline
CID 106721630
1,4-dimethyl-2-pentoxybenzene
CID 59184214
3-(2,5-dimethylphenoxy)-2-methylpropanenitrile
CID 43174872

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-(2-propan-2-ylsulfonylethoxy)benzene?
The IUPAC name of 1,4-dimethyl-2-(2-propan-2-ylsulfonylethoxy)benzene (CID 106732643) is 1,4-dimethyl-2-(2-propan-2-ylsulfonylethoxy)benzene.
What is the SMILES notation for 1,4-dimethyl-2-(2-propan-2-ylsulfonylethoxy)benzene?
The canonical SMILES for 1,4-dimethyl-2-(2-propan-2-ylsulfonylethoxy)benzene is Cc1ccc(C)c(OCCS(=O)(=O)C(C)C)c1.
What is the InChIKey of 1,4-dimethyl-2-(2-propan-2-ylsulfonylethoxy)benzene?
The InChIKey is VXRBJPBDBGZQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-10(2)17(14,15)8-7-16-13-9-11(3)5-6-12(13)4/h5-6,9-10H,7-8H2,1-4H3.
What are the key properties of 1,4-dimethyl-2-(2-propan-2-ylsulfonylethoxy)benzene?
1,4-dimethyl-2-(2-propan-2-ylsulfonylethoxy)benzene has a molecular weight of 256.37 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-(2-propan-2-ylsulfonylethoxy)benzene is sourced from PubChem (CID 106732643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).