2-(5-chloro-2-methoxyphenyl)-2-(methylamino)ethanethiol

C10H14ClNOS — CID 116830604

IUPAC2-(5-chloro-2-methoxyphenyl)-2-(methylamino)ethanethiol
SMILESCNC(CS)c1cc(Cl)ccc1OC
InChIInChI=1S/C10H14ClNOS/c1-12-9(6-14)8-5-7(11)3-4-10(8)13-2/h3-5,9,12,14H,6H2,1-2H3
InChIKeyWINMDLXKJSZWRN-UHFFFAOYSA-N
MW231.75 g/mol
LogP2.54
Rot. Bonds4

About 2-(5-chloro-2-methoxyphenyl)-2-(methylamino)ethanethiol

2-(5-chloro-2-methoxyphenyl)-2-(methylamino)ethanethiol (PubChem CID 116830604) has the molecular formula C10H14ClNOS and a molecular weight of 231.75 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)-2-(methylamino)ethanethiol.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)-2-(methylamino)ethanethiol
PubChem CID116830604
Molecular FormulaC10H14ClNOS
Molecular Weight231.75 g/mol
Exact Mass231.05
IUPAC Name2-(5-chloro-2-methoxyphenyl)-2-(methylamino)ethanethiol
SMILESCNC(CS)c1cc(Cl)ccc1OC
InChIInChI=1S/C10H14ClNOS/c1-12-9(6-14)8-5-7(11)3-4-10(8)13-2/h3-5,9,12,14H,6H2,1-2H3
InChIKeyWINMDLXKJSZWRN-UHFFFAOYSA-N
XLogP2.54
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.75
LogP ≤ 52.54
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

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
2-(2,3-dichloro-4-methoxyphenyl)-2-(methylamino)ethanethiol
CID 116830702
1-(5-chloro-2-methoxyphenyl)-N-methylbutane-1,4-diamine
CID 116949267
1-(5-chloro-2-methoxyphenyl)-1-N-methylpentane-1,4-diamine
CID 116949835
1-(5-chloro-2-methoxyphenyl)-4-methoxy-N-methylpentan-1-amine
CID 105140965
2-(5-chloro-2-fluorophenyl)-2-(methylamino)ethanethiol
CID 116830674
1-(5-chloro-2-methoxyphenyl)-N,N'-dimethylmethanediamine
CID 116954303
2-butan-2-ylsulfanyl-1-(5-chloro-2-methoxyphenyl)-N-methylethanamine
CID 65136022
1-(5-chloro-2-methoxyphenyl)-2-(2-chlorophenyl)-N-methylethanamine
CID 61079470
1-(5-chloro-2-methoxyphenyl)-4-ethoxy-N-methylbutan-1-amine
CID 105140939
[1-(5-chloro-2-methoxyphenyl)-4-methylpentyl]hydrazine
CID 105207718

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)-2-(methylamino)ethanethiol?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)-2-(methylamino)ethanethiol (CID 116830604) is 2-(5-chloro-2-methoxyphenyl)-2-(methylamino)ethanethiol.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)-2-(methylamino)ethanethiol?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)-2-(methylamino)ethanethiol is CNC(CS)c1cc(Cl)ccc1OC.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)-2-(methylamino)ethanethiol?
The InChIKey is WINMDLXKJSZWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNOS/c1-12-9(6-14)8-5-7(11)3-4-10(8)13-2/h3-5,9,12,14H,6H2,1-2H3.
What are the key properties of 2-(5-chloro-2-methoxyphenyl)-2-(methylamino)ethanethiol?
2-(5-chloro-2-methoxyphenyl)-2-(methylamino)ethanethiol has a molecular weight of 231.75 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)-2-(methylamino)ethanethiol is sourced from PubChem (CID 116830604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).