5-(ethylsulfonylmethyl)-2-methylaniline

C10H15NO2S — CID 117221652

IUPAC5-(ethylsulfonylmethyl)-2-methylaniline
SMILESCCS(=O)(=O)Cc1ccc(C)c(N)c1
InChIInChI=1S/C10H15NO2S/c1-3-14(12,13)7-9-5-4-8(2)10(11)6-9/h4-6H,3,7,11H2,1-2H3
InChIKeyKRDIWQMOBADJLO-UHFFFAOYSA-N
MW213.30 g/mol
LogP1.51
Rot. Bonds3

About 5-(ethylsulfonylmethyl)-2-methylaniline

5-(ethylsulfonylmethyl)-2-methylaniline (PubChem CID 117221652) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is 5-(ethylsulfonylmethyl)-2-methylaniline.

Molecular Properties

Compound Name5-(ethylsulfonylmethyl)-2-methylaniline
PubChem CID117221652
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Name5-(ethylsulfonylmethyl)-2-methylaniline
SMILESCCS(=O)(=O)Cc1ccc(C)c(N)c1
InChIInChI=1S/C10H15NO2S/c1-3-14(12,13)7-9-5-4-8(2)10(11)6-9/h4-6H,3,7,11H2,1-2H3
InChIKeyKRDIWQMOBADJLO-UHFFFAOYSA-N
XLogP1.51
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(ethylsulfonylmethyl)-2-methylaniline?
The IUPAC name of 5-(ethylsulfonylmethyl)-2-methylaniline (CID 117221652) is 5-(ethylsulfonylmethyl)-2-methylaniline.
What is the SMILES notation for 5-(ethylsulfonylmethyl)-2-methylaniline?
The canonical SMILES for 5-(ethylsulfonylmethyl)-2-methylaniline is CCS(=O)(=O)Cc1ccc(C)c(N)c1.
What is the InChIKey of 5-(ethylsulfonylmethyl)-2-methylaniline?
The InChIKey is KRDIWQMOBADJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-3-14(12,13)7-9-5-4-8(2)10(11)6-9/h4-6H,3,7,11H2,1-2H3.
What are the key properties of 5-(ethylsulfonylmethyl)-2-methylaniline?
5-(ethylsulfonylmethyl)-2-methylaniline has a molecular weight of 213.30 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylsulfonylmethyl)-2-methylaniline is sourced from PubChem (CID 117221652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).