2-[(2,4-dimethoxy-6-methylphenyl)methyl-methylamino]ethanethiol

C13H21NO2S — CID 115224150

IUPAC2-[(2,4-dimethoxy-6-methylphenyl)methyl-methylamino]ethanethiol
SMILESCOc1cc(C)c(CN(C)CCS)c(OC)c1
InChIInChI=1S/C13H21NO2S/c1-10-7-11(15-3)8-13(16-4)12(10)9-14(2)5-6-17/h7-8,17H,5-6,9H2,1-4H3
InChIKeyHHSPYOSGGUNBAN-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.37
Rot. Bonds6

About 2-[(2,4-dimethoxy-6-methylphenyl)methyl-methylamino]ethanethiol

2-[(2,4-dimethoxy-6-methylphenyl)methyl-methylamino]ethanethiol (PubChem CID 115224150) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 2-[(2,4-dimethoxy-6-methylphenyl)methyl-methylamino]ethanethiol.

Molecular Properties

Compound Name2-[(2,4-dimethoxy-6-methylphenyl)methyl-methylamino]ethanethiol
PubChem CID115224150
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name2-[(2,4-dimethoxy-6-methylphenyl)methyl-methylamino]ethanethiol
SMILESCOc1cc(C)c(CN(C)CCS)c(OC)c1
InChIInChI=1S/C13H21NO2S/c1-10-7-11(15-3)8-13(16-4)12(10)9-14(2)5-6-17/h7-8,17H,5-6,9H2,1-4H3
InChIKeyHHSPYOSGGUNBAN-UHFFFAOYSA-N
XLogP2.37
TPSA21.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2,4-dimethoxy-6-methylphenyl)methyl-methylamino]ethanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(2,4-dimethoxy-6-methylphenyl)methyl-methylamino]acetate
CID 115232990
N'-methyl-N'-[(2,4,6-trimethoxyphenyl)methyl]ethane-1,2-diamine
CID 55103553
2-amino-3-[(2,4-dimethoxy-6-methylphenyl)methyl-methylamino]propan-1-ol
CID 115120748
3-[methyl-[(2,4,6-trimethoxyphenyl)methyl]amino]propanenitrile
CID 115231000
2-cyano-N-[(2,4-dimethoxy-6-methylphenyl)methyl]-N-methylacetamide
CID 115173226
1,5-dimethoxy-2-(methoxymethyl)-3-methylbenzene
CID 116932273
N-[(2,4-dimethoxy-6-methylphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 115118959
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]ethanethiol
CID 115224056
N-methyl-3-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]propan-1-amine
CID 146255660
4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]butanenitrile
CID 115231844
1,5-dimethoxy-3-methyl-2-prop-2-enylbenzene
CID 55275341
2-(2,4-dimethoxy-6-methylphenyl)acetonitrile
CID 42638625

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxy-6-methylphenyl)methyl-methylamino]ethanethiol?
The IUPAC name of 2-[(2,4-dimethoxy-6-methylphenyl)methyl-methylamino]ethanethiol (CID 115224150) is 2-[(2,4-dimethoxy-6-methylphenyl)methyl-methylamino]ethanethiol.
What is the SMILES notation for 2-[(2,4-dimethoxy-6-methylphenyl)methyl-methylamino]ethanethiol?
The canonical SMILES for 2-[(2,4-dimethoxy-6-methylphenyl)methyl-methylamino]ethanethiol is COc1cc(C)c(CN(C)CCS)c(OC)c1.
What is the InChIKey of 2-[(2,4-dimethoxy-6-methylphenyl)methyl-methylamino]ethanethiol?
The InChIKey is HHSPYOSGGUNBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-10-7-11(15-3)8-13(16-4)12(10)9-14(2)5-6-17/h7-8,17H,5-6,9H2,1-4H3.
What are the key properties of 2-[(2,4-dimethoxy-6-methylphenyl)methyl-methylamino]ethanethiol?
2-[(2,4-dimethoxy-6-methylphenyl)methyl-methylamino]ethanethiol has a molecular weight of 255.38 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxy-6-methylphenyl)methyl-methylamino]ethanethiol is sourced from PubChem (CID 115224150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).