2-ethylsulfinyl-N-[(4-methylphenyl)methyl]ethanamine

C12H19NOS — CID 115627091

IUPAC2-ethylsulfinyl-N-[(4-methylphenyl)methyl]ethanamine
SMILESCCS(=O)CCNCc1ccc(C)cc1
InChIInChI=1S/C12H19NOS/c1-3-15(14)9-8-13-10-12-6-4-11(2)5-7-12/h4-7,13H,3,8-10H2,1-2H3
InChIKeyQBWNOBFLLOQHQD-UHFFFAOYSA-N
MW225.36 g/mol
LogP1.85
Rot. Bonds6

About 2-ethylsulfinyl-N-[(4-methylphenyl)methyl]ethanamine

2-ethylsulfinyl-N-[(4-methylphenyl)methyl]ethanamine (PubChem CID 115627091) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 2-ethylsulfinyl-N-[(4-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-ethylsulfinyl-N-[(4-methylphenyl)methyl]ethanamine
PubChem CID115627091
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name2-ethylsulfinyl-N-[(4-methylphenyl)methyl]ethanamine
SMILESCCS(=O)CCNCc1ccc(C)cc1
InChIInChI=1S/C12H19NOS/c1-3-15(14)9-8-13-10-12-6-4-11(2)5-7-12/h4-7,13H,3,8-10H2,1-2H3
InChIKeyQBWNOBFLLOQHQD-UHFFFAOYSA-N
XLogP1.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-ethylsulfinyl-N-[(4-methylphenyl)methyl]ethanamine 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

2-ethylsulfinyl-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 115627092
2-ethylsulfinyl-N-[(4-pentoxyphenyl)methyl]ethanamine
CID 115632357
2-ethylsulfinyl-N-[(2-methylquinolin-6-yl)methyl]ethanamine
CID 105378704
5-[(2-ethylsulfinylethylamino)methyl]-2-fluorobenzonitrile
CID 114012158
N-[(4-methylphenyl)methyl]ethanamine
CID 4716476
N-[(4-chloro-3-nitrophenyl)methyl]-2-ethylsulfinylethanamine
CID 115627146
2-ethylsulfinyl-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 115968137
N-[(5-bromothiophen-3-yl)methyl]-2-ethylsulfinylethanamine
CID 115632267
2-[(4-methylphenyl)methylamino]ethanethiol
CID 14306202
2-ethylsulfinyl-N-[(3-phenoxyphenyl)methyl]ethanamine
CID 115627050
2-(methylideneamino)-N-[(4-methylphenyl)methyl]ethanamine
CID 153375175
1-(4-methylphenyl)-N-[[4-(4-methylphenyl)phenyl]methyl]methanamine
CID 171059943

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfinyl-N-[(4-methylphenyl)methyl]ethanamine?
The IUPAC name of 2-ethylsulfinyl-N-[(4-methylphenyl)methyl]ethanamine (CID 115627091) is 2-ethylsulfinyl-N-[(4-methylphenyl)methyl]ethanamine.
What is the SMILES notation for 2-ethylsulfinyl-N-[(4-methylphenyl)methyl]ethanamine?
The canonical SMILES for 2-ethylsulfinyl-N-[(4-methylphenyl)methyl]ethanamine is CCS(=O)CCNCc1ccc(C)cc1.
What is the InChIKey of 2-ethylsulfinyl-N-[(4-methylphenyl)methyl]ethanamine?
The InChIKey is QBWNOBFLLOQHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-3-15(14)9-8-13-10-12-6-4-11(2)5-7-12/h4-7,13H,3,8-10H2,1-2H3.
What are the key properties of 2-ethylsulfinyl-N-[(4-methylphenyl)methyl]ethanamine?
2-ethylsulfinyl-N-[(4-methylphenyl)methyl]ethanamine has a molecular weight of 225.36 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfinyl-N-[(4-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 115627091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).