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

C14H23NO2S — CID 115224385

IUPAC2-[2-(4,5-dimethoxy-2-methylphenyl)ethyl-methylamino]ethanethiol
SMILESCOc1cc(C)c(CCN(C)CCS)cc1OC
InChIInChI=1S/C14H23NO2S/c1-11-9-13(16-3)14(17-4)10-12(11)5-6-15(2)7-8-18/h9-10,18H,5-8H2,1-4H3
InChIKeyCRDUQYREBUIBML-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.42
Rot. Bonds7

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

2-[2-(4,5-dimethoxy-2-methylphenyl)ethyl-methylamino]ethanethiol (PubChem CID 115224385) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-[2-(4,5-dimethoxy-2-methylphenyl)ethyl-methylamino]ethanethiol.

Molecular Properties

Compound Name2-[2-(4,5-dimethoxy-2-methylphenyl)ethyl-methylamino]ethanethiol
PubChem CID115224385
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name2-[2-(4,5-dimethoxy-2-methylphenyl)ethyl-methylamino]ethanethiol
SMILESCOc1cc(C)c(CCN(C)CCS)cc1OC
InChIInChI=1S/C14H23NO2S/c1-11-9-13(16-3)14(17-4)10-12(11)5-6-15(2)7-8-18/h9-10,18H,5-8H2,1-4H3
InChIKeyCRDUQYREBUIBML-UHFFFAOYSA-N
XLogP2.42
TPSA21.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4,5-dimethoxy-2-methylphenyl)ethyl-methylamino]propan-2-one
CID 115235176
[2-(5-chloro-4-methoxy-2-methylphenyl)ethyl-methylamino]methanethiol
CID 115228412
2-[2-(2-methoxyphenyl)ethyl-methylamino]ethanethiol
CID 115224424
2-(5-chloro-4-methoxy-2-methylphenyl)-N-(chloromethyl)-N-methylethanamine
CID 115263511
N-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194111
[methyl-[2-(2,4,5-trimethylphenyl)ethyl]amino]methanethiol
CID 115228428
2-(4,5-dimethoxy-N,2-dimethylanilino)ethanethiol
CID 115223827
N-(hydrazinylmethyl)-2-(2-methoxy-4,5-dimethylphenyl)-N-methylethanamine
CID 115261266
N'-[2-(2,5-dimethoxy-4-methylphenyl)ethyl]-N,N'-dimethylethane-1,2-diamine
CID 115196106
2-[2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylamino]acetaldehyde
CID 115223365
3-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]propane-1-thiol
CID 115225218
2-[2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylamino]acetamide
CID 115260223

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,5-dimethoxy-2-methylphenyl)ethyl-methylamino]ethanethiol?
The IUPAC name of 2-[2-(4,5-dimethoxy-2-methylphenyl)ethyl-methylamino]ethanethiol (CID 115224385) is 2-[2-(4,5-dimethoxy-2-methylphenyl)ethyl-methylamino]ethanethiol.
What is the SMILES notation for 2-[2-(4,5-dimethoxy-2-methylphenyl)ethyl-methylamino]ethanethiol?
The canonical SMILES for 2-[2-(4,5-dimethoxy-2-methylphenyl)ethyl-methylamino]ethanethiol is COc1cc(C)c(CCN(C)CCS)cc1OC.
What is the InChIKey of 2-[2-(4,5-dimethoxy-2-methylphenyl)ethyl-methylamino]ethanethiol?
The InChIKey is CRDUQYREBUIBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-11-9-13(16-3)14(17-4)10-12(11)5-6-15(2)7-8-18/h9-10,18H,5-8H2,1-4H3.
What are the key properties of 2-[2-(4,5-dimethoxy-2-methylphenyl)ethyl-methylamino]ethanethiol?
2-[2-(4,5-dimethoxy-2-methylphenyl)ethyl-methylamino]ethanethiol has a molecular weight of 269.41 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,5-dimethoxy-2-methylphenyl)ethyl-methylamino]ethanethiol is sourced from PubChem (CID 115224385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).