(4-methyl-3-methylsulfonylphenyl)methanamine

C9H13NO2S — CID 58188162

IUPAC(4-methyl-3-methylsulfonylphenyl)methanamine
SMILESCc1ccc(CN)cc1S(C)(=O)=O
InChIInChI=1S/C9H13NO2S/c1-7-3-4-8(6-10)5-9(7)13(2,11)12/h3-5H,6,10H2,1-2H3
InChIKeyKMGIUEVURYGDAE-UHFFFAOYSA-N
MW199.28 g/mol
LogP0.86
Rot. Bonds2

About (4-methyl-3-methylsulfonylphenyl)methanamine

(4-methyl-3-methylsulfonylphenyl)methanamine (PubChem CID 58188162) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is (4-methyl-3-methylsulfonylphenyl)methanamine.

Molecular Properties

Compound Name(4-methyl-3-methylsulfonylphenyl)methanamine
PubChem CID58188162
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name(4-methyl-3-methylsulfonylphenyl)methanamine
SMILESCc1ccc(CN)cc1S(C)(=O)=O
InChIInChI=1S/C9H13NO2S/c1-7-3-4-8(6-10)5-9(7)13(2,11)12/h3-5H,6,10H2,1-2H3
InChIKeyKMGIUEVURYGDAE-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 ≤ 500199.28
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-methylsulfonylphenyl)methanamine?
The IUPAC name of (4-methyl-3-methylsulfonylphenyl)methanamine (CID 58188162) is (4-methyl-3-methylsulfonylphenyl)methanamine.
What is the SMILES notation for (4-methyl-3-methylsulfonylphenyl)methanamine?
The canonical SMILES for (4-methyl-3-methylsulfonylphenyl)methanamine is Cc1ccc(CN)cc1S(C)(=O)=O.
What is the InChIKey of (4-methyl-3-methylsulfonylphenyl)methanamine?
The InChIKey is KMGIUEVURYGDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-7-3-4-8(6-10)5-9(7)13(2,11)12/h3-5H,6,10H2,1-2H3.
What are the key properties of (4-methyl-3-methylsulfonylphenyl)methanamine?
(4-methyl-3-methylsulfonylphenyl)methanamine has a molecular weight of 199.28 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 (4-methyl-3-methylsulfonylphenyl)methanamine is sourced from PubChem (CID 58188162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).