(3-methyl-5-methylsulfonylphenyl)methanamine

C9H13NO2S — CID 143705583

IUPAC(3-methyl-5-methylsulfonylphenyl)methanamine
SMILESCc1cc(CN)cc(S(C)(=O)=O)c1
InChIInChI=1S/C9H13NO2S/c1-7-3-8(6-10)5-9(4-7)13(2,11)12/h3-5H,6,10H2,1-2H3
InChIKeyGXTKONBYYYOWIM-UHFFFAOYSA-N
MW199.27 g/mol
LogP0.86
Rot. Bonds2

About (3-methyl-5-methylsulfonylphenyl)methanamine

(3-methyl-5-methylsulfonylphenyl)methanamine (PubChem CID 143705583) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is (3-methyl-5-methylsulfonylphenyl)methanamine.

Molecular Properties

Compound Name(3-methyl-5-methylsulfonylphenyl)methanamine
PubChem CID143705583
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Name(3-methyl-5-methylsulfonylphenyl)methanamine
SMILESCc1cc(CN)cc(S(C)(=O)=O)c1
InChIInChI=1S/C9H13NO2S/c1-7-3-8(6-10)5-9(4-7)13(2,11)12/h3-5H,6,10H2,1-2H3
InChIKeyGXTKONBYYYOWIM-UHFFFAOYSA-N
XLogP0.86
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-methylsulfonylphenyl)methanamine?
The IUPAC name of (3-methyl-5-methylsulfonylphenyl)methanamine (CID 143705583) is (3-methyl-5-methylsulfonylphenyl)methanamine.
What is the SMILES notation for (3-methyl-5-methylsulfonylphenyl)methanamine?
The canonical SMILES for (3-methyl-5-methylsulfonylphenyl)methanamine is Cc1cc(CN)cc(S(C)(=O)=O)c1.
What is the InChIKey of (3-methyl-5-methylsulfonylphenyl)methanamine?
The InChIKey is GXTKONBYYYOWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-7-3-8(6-10)5-9(4-7)13(2,11)12/h3-5H,6,10H2,1-2H3.
What are the key properties of (3-methyl-5-methylsulfonylphenyl)methanamine?
(3-methyl-5-methylsulfonylphenyl)methanamine has a molecular weight of 199.27 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-methylsulfonylphenyl)methanamine is sourced from PubChem (CID 143705583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).