2-(2,5-dimethoxyphenyl)-2-(dimethylamino)ethanethiol

C12H19NO2S — CID 116908765

IUPAC2-(2,5-dimethoxyphenyl)-2-(dimethylamino)ethanethiol
SMILESCOc1ccc(OC)c(C(CS)N(C)C)c1
InChIInChI=1S/C12H19NO2S/c1-13(2)11(8-16)10-7-9(14-3)5-6-12(10)15-4/h5-7,11,16H,8H2,1-4H3
InChIKeyUGOKLKHPZOOSRZ-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.24
Rot. Bonds5

About 2-(2,5-dimethoxyphenyl)-2-(dimethylamino)ethanethiol

2-(2,5-dimethoxyphenyl)-2-(dimethylamino)ethanethiol (PubChem CID 116908765) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 2-(2,5-dimethoxyphenyl)-2-(dimethylamino)ethanethiol.

Molecular Properties

Compound Name2-(2,5-dimethoxyphenyl)-2-(dimethylamino)ethanethiol
PubChem CID116908765
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name2-(2,5-dimethoxyphenyl)-2-(dimethylamino)ethanethiol
SMILESCOc1ccc(OC)c(C(CS)N(C)C)c1
InChIInChI=1S/C12H19NO2S/c1-13(2)11(8-16)10-7-9(14-3)5-6-12(10)15-4/h5-7,11,16H,8H2,1-4H3
InChIKeyUGOKLKHPZOOSRZ-UHFFFAOYSA-N
XLogP2.24
TPSA21.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.24
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-(2,5-dimethoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 16642877
3-(2,5-dimethoxyphenyl)-3-(dimethylamino)propan-1-ol
CID 83938229
1-(2,5-dimethoxyphenyl)-N,N-dimethyl-N'-propan-2-ylethane-1,2-diamine
CID 116905986
N-[1-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-methylacetamide
CID 116860821
1-(2,5-dimethoxyphenyl)-N,N-diethylethane-1,2-diamine
CID 16642878
1-(2,5-dimethoxyphenyl)-2,2,2-trifluoro-N,N-dimethylethanamine
CID 116914326
2-chloro-1-(2-methoxy-5-methylphenyl)-N,N-dimethylethanamine
CID 116907394
1-(2,5-dimethoxyphenyl)-N-methyl-N-pentan-2-ylethane-1,2-diamine
CID 43571892
1-(2,5-dimethoxyphenyl)-N,N'-dimethylmethanediamine
CID 116954299
2-N-[1-(2,5-dimethoxyphenyl)ethyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 82944858
2-(dichloromethyl)-1,4-dimethoxybenzene
CID 23431965
(1S)-1-(2,5-dimethoxyphenyl)-N-methylethanamine
CID 40516621

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxyphenyl)-2-(dimethylamino)ethanethiol?
The IUPAC name of 2-(2,5-dimethoxyphenyl)-2-(dimethylamino)ethanethiol (CID 116908765) is 2-(2,5-dimethoxyphenyl)-2-(dimethylamino)ethanethiol.
What is the SMILES notation for 2-(2,5-dimethoxyphenyl)-2-(dimethylamino)ethanethiol?
The canonical SMILES for 2-(2,5-dimethoxyphenyl)-2-(dimethylamino)ethanethiol is COc1ccc(OC)c(C(CS)N(C)C)c1.
What is the InChIKey of 2-(2,5-dimethoxyphenyl)-2-(dimethylamino)ethanethiol?
The InChIKey is UGOKLKHPZOOSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-13(2)11(8-16)10-7-9(14-3)5-6-12(10)15-4/h5-7,11,16H,8H2,1-4H3.
What are the key properties of 2-(2,5-dimethoxyphenyl)-2-(dimethylamino)ethanethiol?
2-(2,5-dimethoxyphenyl)-2-(dimethylamino)ethanethiol has a molecular weight of 241.36 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxyphenyl)-2-(dimethylamino)ethanethiol is sourced from PubChem (CID 116908765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).