2-(tert-butylamino)-1-(4-hydroxy-3-methylsulfinylphenyl)ethanone

C13H19NO3S — CID 20542451

IUPAC2-(tert-butylamino)-1-(4-hydroxy-3-methylsulfinylphenyl)ethanone
SMILESCS(=O)c1cc(C(=O)CNC(C)(C)C)ccc1O
InChIInChI=1S/C13H19NO3S/c1-13(2,3)14-8-11(16)9-5-6-10(15)12(7-9)18(4)17/h5-7,14-15H,8H2,1-4H3
InChIKeyHAIWXOQWMBPQEF-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.70
Rot. Bonds4

About 2-(tert-butylamino)-1-(4-hydroxy-3-methylsulfinylphenyl)ethanone

2-(tert-butylamino)-1-(4-hydroxy-3-methylsulfinylphenyl)ethanone (PubChem CID 20542451) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-(4-hydroxy-3-methylsulfinylphenyl)ethanone.

Molecular Properties

Compound Name2-(tert-butylamino)-1-(4-hydroxy-3-methylsulfinylphenyl)ethanone
PubChem CID20542451
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2-(tert-butylamino)-1-(4-hydroxy-3-methylsulfinylphenyl)ethanone
SMILESCS(=O)c1cc(C(=O)CNC(C)(C)C)ccc1O
InChIInChI=1S/C13H19NO3S/c1-13(2,3)14-8-11(16)9-5-6-10(15)12(7-9)18(4)17/h5-7,14-15H,8H2,1-4H3
InChIKeyHAIWXOQWMBPQEF-UHFFFAOYSA-N
XLogP1.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(tert-butylamino)-1-(4-hydroxy-3-methylsulfinylphenyl)ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-(4-hydroxy-3-methylsulfinylphenyl)ethanone?
The IUPAC name of 2-(tert-butylamino)-1-(4-hydroxy-3-methylsulfinylphenyl)ethanone (CID 20542451) is 2-(tert-butylamino)-1-(4-hydroxy-3-methylsulfinylphenyl)ethanone.
What is the SMILES notation for 2-(tert-butylamino)-1-(4-hydroxy-3-methylsulfinylphenyl)ethanone?
The canonical SMILES for 2-(tert-butylamino)-1-(4-hydroxy-3-methylsulfinylphenyl)ethanone is CS(=O)c1cc(C(=O)CNC(C)(C)C)ccc1O.
What is the InChIKey of 2-(tert-butylamino)-1-(4-hydroxy-3-methylsulfinylphenyl)ethanone?
The InChIKey is HAIWXOQWMBPQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-13(2,3)14-8-11(16)9-5-6-10(15)12(7-9)18(4)17/h5-7,14-15H,8H2,1-4H3.
What are the key properties of 2-(tert-butylamino)-1-(4-hydroxy-3-methylsulfinylphenyl)ethanone?
2-(tert-butylamino)-1-(4-hydroxy-3-methylsulfinylphenyl)ethanone has a molecular weight of 269.37 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-(4-hydroxy-3-methylsulfinylphenyl)ethanone is sourced from PubChem (CID 20542451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).