2-[2-(2-methoxy-5-methylphenyl)ethylamino]ethanethiol

C12H19NOS — CID 115224182

IUPAC2-[2-(2-methoxy-5-methylphenyl)ethylamino]ethanethiol
SMILESCOc1ccc(C)cc1CCNCCS
InChIInChI=1S/C12H19NOS/c1-10-3-4-12(14-2)11(9-10)5-6-13-7-8-15/h3-4,9,13,15H,5-8H2,1-2H3
InChIKeyATOFFFSCMXOTKD-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.07
Rot. Bonds6

About 2-[2-(2-methoxy-5-methylphenyl)ethylamino]ethanethiol

2-[2-(2-methoxy-5-methylphenyl)ethylamino]ethanethiol (PubChem CID 115224182) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 2-[2-(2-methoxy-5-methylphenyl)ethylamino]ethanethiol.

Molecular Properties

Compound Name2-[2-(2-methoxy-5-methylphenyl)ethylamino]ethanethiol
PubChem CID115224182
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name2-[2-(2-methoxy-5-methylphenyl)ethylamino]ethanethiol
SMILESCOc1ccc(C)cc1CCNCCS
InChIInChI=1S/C12H19NOS/c1-10-3-4-12(14-2)11(9-10)5-6-13-7-8-15/h3-4,9,13,15H,5-8H2,1-2H3
InChIKeyATOFFFSCMXOTKD-UHFFFAOYSA-N
XLogP2.07
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[2-(5-chloro-2-methoxyphenyl)ethylamino]ethanethiol
CID 115224188
N-(hydrazinylmethyl)-2-(2-methoxy-5-methylphenyl)ethanamine
CID 115261072
methyl 3-[2-(2-methoxy-5-methylphenyl)ethylamino]propanoate
CID 115232481
2-[2-(4-methoxy-2,3-dimethylphenyl)ethylamino]ethanethiol
CID 115224240
2-[2-(2,5-dimethoxy-4-methylphenyl)ethylamino]ethanethiol
CID 115224241
N'-[2-(2-methoxy-5-methylphenyl)ethyl]-2,2-dimethylpropane-1,3-diamine
CID 115200149
2-(2-methoxy-5-methylphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 8851253
2-amino-3-[2-(2-methoxy-5-methylphenyl)ethylamino]propanoic acid
CID 115240818
N-[(2-methoxy-5-methylphenyl)methyl]-1-(2,4,5-trimethoxyphenyl)methanamine
CID 46823346
2-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]ethanethiol
CID 115224262
3-hydroxy-4-[2-(2-methoxy-5-methylphenyl)ethylamino]butanoic acid
CID 115123097
3-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]propane-1-thiol
CID 115225218

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxy-5-methylphenyl)ethylamino]ethanethiol?
The IUPAC name of 2-[2-(2-methoxy-5-methylphenyl)ethylamino]ethanethiol (CID 115224182) is 2-[2-(2-methoxy-5-methylphenyl)ethylamino]ethanethiol.
What is the SMILES notation for 2-[2-(2-methoxy-5-methylphenyl)ethylamino]ethanethiol?
The canonical SMILES for 2-[2-(2-methoxy-5-methylphenyl)ethylamino]ethanethiol is COc1ccc(C)cc1CCNCCS.
What is the InChIKey of 2-[2-(2-methoxy-5-methylphenyl)ethylamino]ethanethiol?
The InChIKey is ATOFFFSCMXOTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-10-3-4-12(14-2)11(9-10)5-6-13-7-8-15/h3-4,9,13,15H,5-8H2,1-2H3.
What are the key properties of 2-[2-(2-methoxy-5-methylphenyl)ethylamino]ethanethiol?
2-[2-(2-methoxy-5-methylphenyl)ethylamino]ethanethiol has a molecular weight of 225.36 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxy-5-methylphenyl)ethylamino]ethanethiol is sourced from PubChem (CID 115224182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).