N-methyl-1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethanamine

C13H21NO2S2 — CID 64609417

IUPACN-methyl-1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethanamine
SMILESCNC(CSCCS(C)(=O)=O)c1ccc(C)cc1
InChIInChI=1S/C13H21NO2S2/c1-11-4-6-12(7-5-11)13(14-2)10-17-8-9-18(3,15)16/h4-7,13-14H,8-10H2,1-3H3
InChIKeyPYMLYVARHLTKMF-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.03
Rot. Bonds7

About N-methyl-1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethanamine

N-methyl-1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethanamine (PubChem CID 64609417) has the molecular formula C13H21NO2S2 and a molecular weight of 287.45 g/mol. Its IUPAC name is N-methyl-1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-methyl-1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethanamine
PubChem CID64609417
Molecular FormulaC13H21NO2S2
Molecular Weight287.45 g/mol
Exact Mass287.10
IUPAC NameN-methyl-1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethanamine
SMILESCNC(CSCCS(C)(=O)=O)c1ccc(C)cc1
InChIInChI=1S/C13H21NO2S2/c1-11-4-6-12(7-5-11)13(14-2)10-17-8-9-18(3,15)16/h4-7,13-14H,8-10H2,1-3H3
InChIKeyPYMLYVARHLTKMF-UHFFFAOYSA-N
XLogP2.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethyl]propan-1-amine
CID 64610659
2-(2,5-dimethylphenyl)sulfanyl-N-methyl-1-(4-methylphenyl)ethanamine
CID 64648242
1-(4-methylphenyl)-N-(2-methylsulfonylethyl)propan-1-amine
CID 60713855
N-methyl-2-(2-methylfuran-3-yl)sulfanyl-1-(4-methylphenyl)ethanamine
CID 107784202
(1S)-2-fluoro-N-methyl-1-(4-methylphenyl)ethanamine
CID 90212789
N-ethyl-1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)propan-1-amine
CID 64611477
1-(4-methylphenyl)-1-(2-methylsulfonylethylsulfanyl)propan-2-amine
CID 63658656
1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)propan-1-amine
CID 64609842
N-methyl-1-phenyl-2-propylsulfanylethanamine
CID 64613859
2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N-methyl-1-(4-methylphenyl)ethanamine
CID 102926336
N-methyl-1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine
CID 64648111
N-ethyl-1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfonyl)ethanamine
CID 64644621

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethanamine?
The IUPAC name of N-methyl-1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethanamine (CID 64609417) is N-methyl-1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethanamine.
What is the SMILES notation for N-methyl-1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethanamine?
The canonical SMILES for N-methyl-1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethanamine is CNC(CSCCS(C)(=O)=O)c1ccc(C)cc1.
What is the InChIKey of N-methyl-1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethanamine?
The InChIKey is PYMLYVARHLTKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S2/c1-11-4-6-12(7-5-11)13(14-2)10-17-8-9-18(3,15)16/h4-7,13-14H,8-10H2,1-3H3.
What are the key properties of N-methyl-1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethanamine?
N-methyl-1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethanamine has a molecular weight of 287.45 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethanamine is sourced from PubChem (CID 64609417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).