2-(2,3-dichloro-4-methoxyphenyl)-2-(methylamino)ethanethiol

C10H13Cl2NOS — CID 116830702

IUPAC2-(2,3-dichloro-4-methoxyphenyl)-2-(methylamino)ethanethiol
SMILESCNC(CS)c1ccc(OC)c(Cl)c1Cl
InChIInChI=1S/C10H13Cl2NOS/c1-13-7(5-15)6-3-4-8(14-2)10(12)9(6)11/h3-4,7,13,15H,5H2,1-2H3
InChIKeyJRXTUWGZEVVVTK-UHFFFAOYSA-N
MW266.19 g/mol
LogP3.19
Rot. Bonds4

About 2-(2,3-dichloro-4-methoxyphenyl)-2-(methylamino)ethanethiol

2-(2,3-dichloro-4-methoxyphenyl)-2-(methylamino)ethanethiol (PubChem CID 116830702) has the molecular formula C10H13Cl2NOS and a molecular weight of 266.19 g/mol. Its IUPAC name is 2-(2,3-dichloro-4-methoxyphenyl)-2-(methylamino)ethanethiol.

Molecular Properties

Compound Name2-(2,3-dichloro-4-methoxyphenyl)-2-(methylamino)ethanethiol
PubChem CID116830702
Molecular FormulaC10H13Cl2NOS
Molecular Weight266.19 g/mol
Exact Mass265.01
IUPAC Name2-(2,3-dichloro-4-methoxyphenyl)-2-(methylamino)ethanethiol
SMILESCNC(CS)c1ccc(OC)c(Cl)c1Cl
InChIInChI=1S/C10H13Cl2NOS/c1-13-7(5-15)6-3-4-8(14-2)10(12)9(6)11/h3-4,7,13,15H,5H2,1-2H3
InChIKeyJRXTUWGZEVVVTK-UHFFFAOYSA-N
XLogP3.19
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.19
LogP ≤ 53.19
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

2-(5-chloro-2-methoxyphenyl)-2-(methylamino)ethanethiol
CID 116830604
2-(2,3-dichloro-4-methoxyphenyl)-2-(ethylamino)ethanol
CID 116859359
3-amino-3-(2,3-dichloro-4-methoxyphenyl)propane-1-thiol
CID 116831304
2-(2,3-dichloro-4-methoxyphenyl)-3-(methylamino)propan-1-ol
CID 116835544
1-(2,3-dichloro-4-methoxyphenyl)propane-1,3-diamine
CID 116932842
2-(5-chloro-2-fluorophenyl)-2-(methylamino)ethanethiol
CID 116830674
1-(3-chloro-2,4-dimethoxyphenyl)-2-cyclobutyl-N-methylethanamine
CID 103163381
1-(5-chloro-2-methoxyphenyl)-1-N-methylbutane-1,3-diamine
CID 116948837
1-(5-chloro-2-methoxyphenyl)-N-methylpropane-1,3-diamine
CID 116948362
1-(2,3-dichloro-4-methoxyphenyl)-2-methylsulfanylethanamine
CID 116830340
3-amino-3-(2,3-dichloro-4-methoxyphenyl)propan-1-ol
CID 116937817
2-(2,3-dichloro-4-methoxyphenyl)butanenitrile
CID 116964591

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichloro-4-methoxyphenyl)-2-(methylamino)ethanethiol?
The IUPAC name of 2-(2,3-dichloro-4-methoxyphenyl)-2-(methylamino)ethanethiol (CID 116830702) is 2-(2,3-dichloro-4-methoxyphenyl)-2-(methylamino)ethanethiol.
What is the SMILES notation for 2-(2,3-dichloro-4-methoxyphenyl)-2-(methylamino)ethanethiol?
The canonical SMILES for 2-(2,3-dichloro-4-methoxyphenyl)-2-(methylamino)ethanethiol is CNC(CS)c1ccc(OC)c(Cl)c1Cl.
What is the InChIKey of 2-(2,3-dichloro-4-methoxyphenyl)-2-(methylamino)ethanethiol?
The InChIKey is JRXTUWGZEVVVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2NOS/c1-13-7(5-15)6-3-4-8(14-2)10(12)9(6)11/h3-4,7,13,15H,5H2,1-2H3.
What are the key properties of 2-(2,3-dichloro-4-methoxyphenyl)-2-(methylamino)ethanethiol?
2-(2,3-dichloro-4-methoxyphenyl)-2-(methylamino)ethanethiol has a molecular weight of 266.19 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichloro-4-methoxyphenyl)-2-(methylamino)ethanethiol is sourced from PubChem (CID 116830702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).