1-[(2,4,6-trimethylphenyl)methylsulfinyl]butan-2-amine

C14H23NOS — CID 81188470

IUPAC1-[(2,4,6-trimethylphenyl)methylsulfinyl]butan-2-amine
SMILESCCC(N)CS(=O)Cc1c(C)cc(C)cc1C
InChIInChI=1S/C14H23NOS/c1-5-13(15)8-17(16)9-14-11(3)6-10(2)7-12(14)4/h6-7,13H,5,8-9,15H2,1-4H3
InChIKeyNJNVTKRRWBNOOV-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.60
Rot. Bonds5

About 1-[(2,4,6-trimethylphenyl)methylsulfinyl]butan-2-amine

1-[(2,4,6-trimethylphenyl)methylsulfinyl]butan-2-amine (PubChem CID 81188470) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 1-[(2,4,6-trimethylphenyl)methylsulfinyl]butan-2-amine.

Molecular Properties

Compound Name1-[(2,4,6-trimethylphenyl)methylsulfinyl]butan-2-amine
PubChem CID81188470
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name1-[(2,4,6-trimethylphenyl)methylsulfinyl]butan-2-amine
SMILESCCC(N)CS(=O)Cc1c(C)cc(C)cc1C
InChIInChI=1S/C14H23NOS/c1-5-13(15)8-17(16)9-14-11(3)6-10(2)7-12(14)4/h6-7,13H,5,8-9,15H2,1-4H3
InChIKeyNJNVTKRRWBNOOV-UHFFFAOYSA-N
XLogP2.60
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2,4,6-trimethylphenyl)methylsulfinyl]butan-2-amine with MolForge

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

Launch Full Analysis

Related Compounds

4-(2-aminobutylsulfinylmethyl)phenol
CID 81189386
1-[(4-iodophenyl)methylsulfinyl]butan-2-amine
CID 81189506
3-(2-aminobutylsulfinylmethyl)benzonitrile
CID 81188233
2-(2-aminobutylsulfinylmethyl)benzonitrile
CID 81189156
1-[(1-ethylpyrazol-4-yl)methylsulfinyl]butan-2-amine
CID 81188225
3-methyl-1-(2,4,6-trimethylphenyl)pentan-2-amine
CID 63716659
1-(2,4,6-trimethylphenyl)heptan-4-amine
CID 64502731
1-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfinyl]butan-2-amine
CID 81195098
1-(3,5-dimethylphenyl)pentan-3-amine
CID 61028889
1-(quinolin-8-ylmethylsulfinyl)butan-2-amine
CID 81193448
(2S)-2-amino-3-(2,4,6-trimethylphenyl)propanal
CID 54309982
2-amino-3-(2,4,6-trimethylphenyl)propan-1-ol;hydrochloride
CID 170891844

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4,6-trimethylphenyl)methylsulfinyl]butan-2-amine?
The IUPAC name of 1-[(2,4,6-trimethylphenyl)methylsulfinyl]butan-2-amine (CID 81188470) is 1-[(2,4,6-trimethylphenyl)methylsulfinyl]butan-2-amine.
What is the SMILES notation for 1-[(2,4,6-trimethylphenyl)methylsulfinyl]butan-2-amine?
The canonical SMILES for 1-[(2,4,6-trimethylphenyl)methylsulfinyl]butan-2-amine is CCC(N)CS(=O)Cc1c(C)cc(C)cc1C.
What is the InChIKey of 1-[(2,4,6-trimethylphenyl)methylsulfinyl]butan-2-amine?
The InChIKey is NJNVTKRRWBNOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-5-13(15)8-17(16)9-14-11(3)6-10(2)7-12(14)4/h6-7,13H,5,8-9,15H2,1-4H3.
What are the key properties of 1-[(2,4,6-trimethylphenyl)methylsulfinyl]butan-2-amine?
1-[(2,4,6-trimethylphenyl)methylsulfinyl]butan-2-amine has a molecular weight of 253.41 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4,6-trimethylphenyl)methylsulfinyl]butan-2-amine is sourced from PubChem (CID 81188470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).