4-ethyl-2-(2-methoxyethylsulfonyl)-1-methylbenzene

C12H18O3S — CID 176665808

IUPAC4-ethyl-2-(2-methoxyethylsulfonyl)-1-methylbenzene
SMILESCCc1ccc(C)c(S(=O)(=O)CCOC)c1
InChIInChI=1S/C12H18O3S/c1-4-11-6-5-10(2)12(9-11)16(13,14)8-7-15-3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyKLTWDDFMEGOMLL-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.98
Rot. Bonds5

About 4-ethyl-2-(2-methoxyethylsulfonyl)-1-methylbenzene

4-ethyl-2-(2-methoxyethylsulfonyl)-1-methylbenzene (PubChem CID 176665808) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 4-ethyl-2-(2-methoxyethylsulfonyl)-1-methylbenzene.

Molecular Properties

Compound Name4-ethyl-2-(2-methoxyethylsulfonyl)-1-methylbenzene
PubChem CID176665808
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name4-ethyl-2-(2-methoxyethylsulfonyl)-1-methylbenzene
SMILESCCc1ccc(C)c(S(=O)(=O)CCOC)c1
InChIInChI=1S/C12H18O3S/c1-4-11-6-5-10(2)12(9-11)16(13,14)8-7-15-3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyKLTWDDFMEGOMLL-UHFFFAOYSA-N
XLogP1.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(2-methoxyethylsulfonyl)-1-methylbenzene?
The IUPAC name of 4-ethyl-2-(2-methoxyethylsulfonyl)-1-methylbenzene (CID 176665808) is 4-ethyl-2-(2-methoxyethylsulfonyl)-1-methylbenzene.
What is the SMILES notation for 4-ethyl-2-(2-methoxyethylsulfonyl)-1-methylbenzene?
The canonical SMILES for 4-ethyl-2-(2-methoxyethylsulfonyl)-1-methylbenzene is CCc1ccc(C)c(S(=O)(=O)CCOC)c1.
What is the InChIKey of 4-ethyl-2-(2-methoxyethylsulfonyl)-1-methylbenzene?
The InChIKey is KLTWDDFMEGOMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-4-11-6-5-10(2)12(9-11)16(13,14)8-7-15-3/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 4-ethyl-2-(2-methoxyethylsulfonyl)-1-methylbenzene?
4-ethyl-2-(2-methoxyethylsulfonyl)-1-methylbenzene has a molecular weight of 242.34 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(2-methoxyethylsulfonyl)-1-methylbenzene is sourced from PubChem (CID 176665808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).