1-(2-ethoxyethylsulfonyl)-3-methylbenzene

C11H16O3S — CID 91509365

IUPAC1-(2-ethoxyethylsulfonyl)-3-methylbenzene
SMILESCCOCCS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C11H16O3S/c1-3-14-7-8-15(12,13)11-6-4-5-10(2)9-11/h4-6,9H,3,7-8H2,1-2H3
InChIKeyJSGRNFGODMJBDI-UHFFFAOYSA-N
MW228.31 g/mol
LogP1.81
Rot. Bonds5

About 1-(2-ethoxyethylsulfonyl)-3-methylbenzene

1-(2-ethoxyethylsulfonyl)-3-methylbenzene (PubChem CID 91509365) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 1-(2-ethoxyethylsulfonyl)-3-methylbenzene.

Molecular Properties

Compound Name1-(2-ethoxyethylsulfonyl)-3-methylbenzene
PubChem CID91509365
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name1-(2-ethoxyethylsulfonyl)-3-methylbenzene
SMILESCCOCCS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C11H16O3S/c1-3-14-7-8-15(12,13)11-6-4-5-10(2)9-11/h4-6,9H,3,7-8H2,1-2H3
InChIKeyJSGRNFGODMJBDI-UHFFFAOYSA-N
XLogP1.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(2-ethoxyethylsulfonyl)-3-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-ethoxyethylsulfonyl)-2-methylaniline
CID 81181513
1-(3-chloropropylsulfonyl)-3-methylbenzene
CID 21272204
4-(2-ethoxyethylsulfonyl)aniline
CID 61368221
1-(2-azidoethylsulfonyl)-3-methylbenzene
CID 55138777
2-(3-methylphenyl)sulfonylethyl phosphono hydrogen phosphate
CID 139571018
1-(2,2-dimethoxyethylsulfonyl)-3-methylbenzene
CID 66222400
1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole
CID 84599875
1-methyl-3-prop-2-ynylsulfonylbenzene
CID 82368810
3-(3-methylphenyl)sulfonyl-N-propan-2-ylpropan-1-amine
CID 64675077
3-[2-(2-ethoxyethylamino)ethylsulfonyl]benzonitrile
CID 115563434
4-(3-ethoxypropylsulfonyl)-2-methylaniline
CID 81182343
N-[(3-methylphenyl)sulfonylmethyl]propan-2-amine
CID 117036397

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethylsulfonyl)-3-methylbenzene?
The IUPAC name of 1-(2-ethoxyethylsulfonyl)-3-methylbenzene (CID 91509365) is 1-(2-ethoxyethylsulfonyl)-3-methylbenzene.
What is the SMILES notation for 1-(2-ethoxyethylsulfonyl)-3-methylbenzene?
The canonical SMILES for 1-(2-ethoxyethylsulfonyl)-3-methylbenzene is CCOCCS(=O)(=O)c1cccc(C)c1.
What is the InChIKey of 1-(2-ethoxyethylsulfonyl)-3-methylbenzene?
The InChIKey is JSGRNFGODMJBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-3-14-7-8-15(12,13)11-6-4-5-10(2)9-11/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of 1-(2-ethoxyethylsulfonyl)-3-methylbenzene?
1-(2-ethoxyethylsulfonyl)-3-methylbenzene has a molecular weight of 228.31 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethylsulfonyl)-3-methylbenzene is sourced from PubChem (CID 91509365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).