2-methyl-3-(methylsulfonylmethyl)aniline

C9H13NO2S — CID 54594022

IUPAC2-methyl-3-(methylsulfonylmethyl)aniline
SMILESCc1c(N)cccc1CS(C)(=O)=O
InChIInChI=1S/C9H13NO2S/c1-7-8(6-13(2,11)12)4-3-5-9(7)10/h3-5H,6,10H2,1-2H3
InChIKeyKSHLKOHBHZGYRV-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.12
Rot. Bonds2

About 2-methyl-3-(methylsulfonylmethyl)aniline

2-methyl-3-(methylsulfonylmethyl)aniline (PubChem CID 54594022) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 2-methyl-3-(methylsulfonylmethyl)aniline.

Molecular Properties

Compound Name2-methyl-3-(methylsulfonylmethyl)aniline
PubChem CID54594022
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name2-methyl-3-(methylsulfonylmethyl)aniline
SMILESCc1c(N)cccc1CS(C)(=O)=O
InChIInChI=1S/C9H13NO2S/c1-7-8(6-13(2,11)12)4-3-5-9(7)10/h3-5H,6,10H2,1-2H3
InChIKeyKSHLKOHBHZGYRV-UHFFFAOYSA-N
XLogP1.12
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.12
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 2-methyl-3-(methylsulfonylmethyl)aniline?
The IUPAC name of 2-methyl-3-(methylsulfonylmethyl)aniline (CID 54594022) is 2-methyl-3-(methylsulfonylmethyl)aniline.
What is the SMILES notation for 2-methyl-3-(methylsulfonylmethyl)aniline?
The canonical SMILES for 2-methyl-3-(methylsulfonylmethyl)aniline is Cc1c(N)cccc1CS(C)(=O)=O.
What is the InChIKey of 2-methyl-3-(methylsulfonylmethyl)aniline?
The InChIKey is KSHLKOHBHZGYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-7-8(6-13(2,11)12)4-3-5-9(7)10/h3-5H,6,10H2,1-2H3.
What are the key properties of 2-methyl-3-(methylsulfonylmethyl)aniline?
2-methyl-3-(methylsulfonylmethyl)aniline has a molecular weight of 199.28 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(methylsulfonylmethyl)aniline is sourced from PubChem (CID 54594022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).