2-[2-(2,5-dimethoxy-4-methylphenyl)ethylamino]ethanethiol

C13H21NO2S — CID 115224241

IUPAC2-[2-(2,5-dimethoxy-4-methylphenyl)ethylamino]ethanethiol
SMILESCOc1cc(CCNCCS)c(OC)cc1C
InChIInChI=1S/C13H21NO2S/c1-10-8-13(16-3)11(9-12(10)15-2)4-5-14-6-7-17/h8-9,14,17H,4-7H2,1-3H3
InChIKeyCCPYNDADKJVIKL-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.07
Rot. Bonds7

About 2-[2-(2,5-dimethoxy-4-methylphenyl)ethylamino]ethanethiol

2-[2-(2,5-dimethoxy-4-methylphenyl)ethylamino]ethanethiol (PubChem CID 115224241) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 2-[2-(2,5-dimethoxy-4-methylphenyl)ethylamino]ethanethiol.

Molecular Properties

Compound Name2-[2-(2,5-dimethoxy-4-methylphenyl)ethylamino]ethanethiol
PubChem CID115224241
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name2-[2-(2,5-dimethoxy-4-methylphenyl)ethylamino]ethanethiol
SMILESCOc1cc(CCNCCS)c(OC)cc1C
InChIInChI=1S/C13H21NO2S/c1-10-8-13(16-3)11(9-12(10)15-2)4-5-14-6-7-17/h8-9,14,17H,4-7H2,1-3H3
InChIKeyCCPYNDADKJVIKL-UHFFFAOYSA-N
XLogP2.07
TPSA30.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2,5-dimethoxy-4-methylphenyl)ethyl]-N-ethylethane-1,2-diamine
CID 115206014
2-(2,5-dimethoxy-4-methylphenyl)-N-ethylethanamine
CID 98783839
[2-(2,5-dimethoxy-4-methylphenyl)ethylamino]methanol
CID 115229328
2-[2-(2-methoxy-5-methylphenyl)ethylamino]ethanethiol
CID 115224182
[2-(2,4,5-trimethoxyphenyl)ethylamino]methanethiol
CID 115228309
2-[2-(5-chloro-2-methoxyphenyl)ethylamino]ethanethiol
CID 115224188
[2-(5-chloro-2-methoxy-4-methylphenyl)ethylamino]methanethiol
CID 115228245
1-[3-(2,5-dimethoxy-4-methylphenyl)propyl]-2,5-dimethoxy-4-methylbenzene
CID 4096780
2-[2-(4-methoxy-2,3-dimethylphenyl)ethylamino]ethanethiol
CID 115224240
N-(azetidin-3-ylmethyl)-2-(2,5-dimethoxy-4-methylphenyl)ethanamine
CID 115207803
2-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]ethanethiol
CID 115223946
2-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]ethanethiol
CID 115224262

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethoxy-4-methylphenyl)ethylamino]ethanethiol?
The IUPAC name of 2-[2-(2,5-dimethoxy-4-methylphenyl)ethylamino]ethanethiol (CID 115224241) is 2-[2-(2,5-dimethoxy-4-methylphenyl)ethylamino]ethanethiol.
What is the SMILES notation for 2-[2-(2,5-dimethoxy-4-methylphenyl)ethylamino]ethanethiol?
The canonical SMILES for 2-[2-(2,5-dimethoxy-4-methylphenyl)ethylamino]ethanethiol is COc1cc(CCNCCS)c(OC)cc1C.
What is the InChIKey of 2-[2-(2,5-dimethoxy-4-methylphenyl)ethylamino]ethanethiol?
The InChIKey is CCPYNDADKJVIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-10-8-13(16-3)11(9-12(10)15-2)4-5-14-6-7-17/h8-9,14,17H,4-7H2,1-3H3.
What are the key properties of 2-[2-(2,5-dimethoxy-4-methylphenyl)ethylamino]ethanethiol?
2-[2-(2,5-dimethoxy-4-methylphenyl)ethylamino]ethanethiol has a molecular weight of 255.38 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethoxy-4-methylphenyl)ethylamino]ethanethiol is sourced from PubChem (CID 115224241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).