N-[(2,4,6-trimethylphenyl)sulfanylmethyl]ethanamine

C12H19NS — CID 117032851

IUPACN-[(2,4,6-trimethylphenyl)sulfanylmethyl]ethanamine
SMILESCCNCSc1c(C)cc(C)cc1C
InChIInChI=1S/C12H19NS/c1-5-13-8-14-12-10(3)6-9(2)7-11(12)4/h6-7,13H,5,8H2,1-4H3
InChIKeyNKLXWBGDVGHSIW-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.27
Rot. Bonds4

About N-[(2,4,6-trimethylphenyl)sulfanylmethyl]ethanamine

N-[(2,4,6-trimethylphenyl)sulfanylmethyl]ethanamine (PubChem CID 117032851) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is N-[(2,4,6-trimethylphenyl)sulfanylmethyl]ethanamine.

Molecular Properties

Compound NameN-[(2,4,6-trimethylphenyl)sulfanylmethyl]ethanamine
PubChem CID117032851
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC NameN-[(2,4,6-trimethylphenyl)sulfanylmethyl]ethanamine
SMILESCCNCSc1c(C)cc(C)cc1C
InChIInChI=1S/C12H19NS/c1-5-13-8-14-12-10(3)6-9(2)7-11(12)4/h6-7,13H,5,8H2,1-4H3
InChIKeyNKLXWBGDVGHSIW-UHFFFAOYSA-N
XLogP3.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-dimethylphenyl)sulfanylmethyl]ethanamine
CID 117032846
methane;1,3,5-trimethyl-2-(2,4,6-trimethylphenyl)sulfanylbenzene
CID 159927452
3-(2,4,6-trimethylphenyl)sulfanylpropanenitrile
CID 117033966
1-(ethylamino)-2-(2,4,6-trimethylphenyl)propan-2-ol
CID 62773393
N-[(2,4,6-trimethyl-1H-indol-3-yl)methyl]ethanamine
CID 65335151
2-methyl-2-(2,4,6-trimethylphenyl)sulfanylpropan-1-amine
CID 116853499
methane;O-(2,4,6-trimethylphenyl)sulfanylhydroxylamine
CID 167522509
2,2-dimethyl-3-(2,4,6-trimethylphenyl)sulfanylpropanoic acid
CID 116853026
N-ethyl-4-methyl-5-(2,4,6-trimethylphenyl)pent-3-en-1-amine
CID 79599102
N-ethyl-2-[2-(2,4,6-trimethylphenyl)ethoxy]ethanamine
CID 65303192
N-ethyl-3-methyl-2-[(2,4,6-trimethylphenyl)methyl]butan-1-amine
CID 63521679
2-butyl-1,3,5-trimethylbenzene
CID 527298

Frequently Asked Questions

What is the IUPAC name of N-[(2,4,6-trimethylphenyl)sulfanylmethyl]ethanamine?
The IUPAC name of N-[(2,4,6-trimethylphenyl)sulfanylmethyl]ethanamine (CID 117032851) is N-[(2,4,6-trimethylphenyl)sulfanylmethyl]ethanamine.
What is the SMILES notation for N-[(2,4,6-trimethylphenyl)sulfanylmethyl]ethanamine?
The canonical SMILES for N-[(2,4,6-trimethylphenyl)sulfanylmethyl]ethanamine is CCNCSc1c(C)cc(C)cc1C.
What is the InChIKey of N-[(2,4,6-trimethylphenyl)sulfanylmethyl]ethanamine?
The InChIKey is NKLXWBGDVGHSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-5-13-8-14-12-10(3)6-9(2)7-11(12)4/h6-7,13H,5,8H2,1-4H3.
What are the key properties of N-[(2,4,6-trimethylphenyl)sulfanylmethyl]ethanamine?
N-[(2,4,6-trimethylphenyl)sulfanylmethyl]ethanamine has a molecular weight of 209.36 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4,6-trimethylphenyl)sulfanylmethyl]ethanamine is sourced from PubChem (CID 117032851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).