2-(2-methoxy-3,4,6-trimethylphenyl)-2-(methylamino)ethanethiol

C13H21NOS — CID 116830729

IUPAC2-(2-methoxy-3,4,6-trimethylphenyl)-2-(methylamino)ethanethiol
SMILESCNC(CS)c1c(C)cc(C)c(C)c1OC
InChIInChI=1S/C13H21NOS/c1-8-6-9(2)12(11(7-16)14-4)13(15-5)10(8)3/h6,11,14,16H,7H2,1-5H3
InChIKeyLONAZNCJEFIVRF-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.81
Rot. Bonds4

About 2-(2-methoxy-3,4,6-trimethylphenyl)-2-(methylamino)ethanethiol

2-(2-methoxy-3,4,6-trimethylphenyl)-2-(methylamino)ethanethiol (PubChem CID 116830729) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 2-(2-methoxy-3,4,6-trimethylphenyl)-2-(methylamino)ethanethiol.

Molecular Properties

Compound Name2-(2-methoxy-3,4,6-trimethylphenyl)-2-(methylamino)ethanethiol
PubChem CID116830729
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name2-(2-methoxy-3,4,6-trimethylphenyl)-2-(methylamino)ethanethiol
SMILESCNC(CS)c1c(C)cc(C)c(C)c1OC
InChIInChI=1S/C13H21NOS/c1-8-6-9(2)12(11(7-16)14-4)13(15-5)10(8)3/h6,11,14,16H,7H2,1-5H3
InChIKeyLONAZNCJEFIVRF-UHFFFAOYSA-N
XLogP2.81
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxy-3,4,6-trimethylphenyl)-3-(methylamino)propan-1-ol
CID 116952888
3-(2-methoxy-3,4,6-trimethylphenyl)-3-(methylamino)propanoic acid
CID 116953051
1-(2-methoxy-3,4,6-trimethylphenyl)-N'-methylethane-1,2-diamine
CID 116932540
2-amino-1-(2-methoxy-3,4,6-trimethylphenyl)ethanethiol
CID 116868705
methyl 2-(2-methoxy-3,4,6-trimethylphenyl)-2-(methylamino)acetate
CID 116857056
1-(2-methoxy-3,4,6-trimethylphenyl)ethanamine
CID 116947379
2-chloro-1-(2-methoxy-3,4,6-trimethylphenyl)ethanol
CID 116863607
3-methoxy-2-(2-methoxy-3,4,6-trimethylphenyl)propan-1-amine
CID 116835676
[1-(aminomethyl)cyclobutyl]-(2-methoxy-3,4,6-trimethylphenyl)methanamine
CID 116943909
2-amino-3-(2-methoxy-3,4,6-trimethylphenyl)-3-(methylamino)propanoic acid
CID 116957436
1-(2-methoxy-3,4,6-trimethylphenyl)-N,N-dimethylpropane-1,3-diamine
CID 116904598
3-(4-methoxy-3,5-dimethylphenyl)-3-(methylamino)propane-1-thiol
CID 116831472

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-3,4,6-trimethylphenyl)-2-(methylamino)ethanethiol?
The IUPAC name of 2-(2-methoxy-3,4,6-trimethylphenyl)-2-(methylamino)ethanethiol (CID 116830729) is 2-(2-methoxy-3,4,6-trimethylphenyl)-2-(methylamino)ethanethiol.
What is the SMILES notation for 2-(2-methoxy-3,4,6-trimethylphenyl)-2-(methylamino)ethanethiol?
The canonical SMILES for 2-(2-methoxy-3,4,6-trimethylphenyl)-2-(methylamino)ethanethiol is CNC(CS)c1c(C)cc(C)c(C)c1OC.
What is the InChIKey of 2-(2-methoxy-3,4,6-trimethylphenyl)-2-(methylamino)ethanethiol?
The InChIKey is LONAZNCJEFIVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-8-6-9(2)12(11(7-16)14-4)13(15-5)10(8)3/h6,11,14,16H,7H2,1-5H3.
What are the key properties of 2-(2-methoxy-3,4,6-trimethylphenyl)-2-(methylamino)ethanethiol?
2-(2-methoxy-3,4,6-trimethylphenyl)-2-(methylamino)ethanethiol has a molecular weight of 239.38 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-3,4,6-trimethylphenyl)-2-(methylamino)ethanethiol is sourced from PubChem (CID 116830729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).