2-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]ethanethiol

C13H21NOS — CID 115224262

IUPAC2-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]ethanethiol
SMILESCOc1cc(C)cc(C)c1CCNCCS
InChIInChI=1S/C13H21NOS/c1-10-8-11(2)12(13(9-10)15-3)4-5-14-6-7-16/h8-9,14,16H,4-7H2,1-3H3
InChIKeyBLRMGRVIERXKAG-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.37
Rot. Bonds6

About 2-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]ethanethiol

2-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]ethanethiol (PubChem CID 115224262) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 2-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]ethanethiol.

Molecular Properties

Compound Name2-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]ethanethiol
PubChem CID115224262
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name2-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]ethanethiol
SMILESCOc1cc(C)cc(C)c1CCNCCS
InChIInChI=1S/C13H21NOS/c1-10-8-11(2)12(13(9-10)15-3)4-5-14-6-7-16/h8-9,14,16H,4-7H2,1-3H3
InChIKeyBLRMGRVIERXKAG-UHFFFAOYSA-N
XLogP2.37
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.37
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

2,2,2-trifluoro-N-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]ethanamine
CID 115258054
4-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]butanoic acid
CID 115218737
N'-cyclopropyl-N-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]ethane-1,2-diamine
CID 115207098
5-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]pentan-2-one
CID 115236702
2-(2-methoxy-4,6-dimethylphenyl)ethylcarbamic acid
CID 115171165
1-[[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242514
N'-[(2-methoxy-4,6-dimethylphenyl)methyl]-N-methylethane-1,2-diamine
CID 115195883
2-[2-(2,5-dimethoxy-4-methylphenyl)ethylamino]ethanethiol
CID 115224241
2-[(2,4,6-trimethylphenyl)methylamino]ethanethiol
CID 115223927
2-[2-(2-methoxy-5-methylphenyl)ethylamino]ethanethiol
CID 115224182
3-(2-methoxy-4,6-dimethylphenyl)-N-propan-2-ylpropan-1-amine
CID 98783993
methyl 2-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]-2-oxoacetate
CID 115142563

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]ethanethiol?
The IUPAC name of 2-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]ethanethiol (CID 115224262) is 2-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]ethanethiol.
What is the SMILES notation for 2-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]ethanethiol?
The canonical SMILES for 2-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]ethanethiol is COc1cc(C)cc(C)c1CCNCCS.
What is the InChIKey of 2-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]ethanethiol?
The InChIKey is BLRMGRVIERXKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-10-8-11(2)12(13(9-10)15-3)4-5-14-6-7-16/h8-9,14,16H,4-7H2,1-3H3.
What are the key properties of 2-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]ethanethiol?
2-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]ethanethiol has a molecular weight of 239.38 g/mol, XLogP of 2.37, 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-4,6-dimethylphenyl)ethylamino]ethanethiol is sourced from PubChem (CID 115224262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).