2-amino-2-(3,5-dichloro-2-methoxyphenyl)ethanethiol

C9H11Cl2NOS — CID 116830511

IUPAC2-amino-2-(3,5-dichloro-2-methoxyphenyl)ethanethiol
SMILESCOc1c(Cl)cc(Cl)cc1C(N)CS
InChIInChI=1S/C9H11Cl2NOS/c1-13-9-6(8(12)4-14)2-5(10)3-7(9)11/h2-3,8,14H,4,12H2,1H3
InChIKeyZPLHRHFPVKSMEH-UHFFFAOYSA-N
MW252.17 g/mol
LogP2.93
Rot. Bonds3

About 2-amino-2-(3,5-dichloro-2-methoxyphenyl)ethanethiol

2-amino-2-(3,5-dichloro-2-methoxyphenyl)ethanethiol (PubChem CID 116830511) has the molecular formula C9H11Cl2NOS and a molecular weight of 252.17 g/mol. Its IUPAC name is 2-amino-2-(3,5-dichloro-2-methoxyphenyl)ethanethiol.

Molecular Properties

Compound Name2-amino-2-(3,5-dichloro-2-methoxyphenyl)ethanethiol
PubChem CID116830511
Molecular FormulaC9H11Cl2NOS
Molecular Weight252.17 g/mol
Exact Mass250.99
IUPAC Name2-amino-2-(3,5-dichloro-2-methoxyphenyl)ethanethiol
SMILESCOc1c(Cl)cc(Cl)cc1C(N)CS
InChIInChI=1S/C9H11Cl2NOS/c1-13-9-6(8(12)4-14)2-5(10)3-7(9)11/h2-3,8,14H,4,12H2,1H3
InChIKeyZPLHRHFPVKSMEH-UHFFFAOYSA-N
XLogP2.93
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.17
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-2-(3,5-dichloro-2-methoxyphenyl)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

(1R)-1-(3,5-dichloro-2-methoxyphenyl)ethane-1,2-diamine
CID 66517963
1-(3,5-dichloro-2-methoxyphenyl)ethanol
CID 82267021
2-amino-1-(3,5-dichloro-2-methoxyphenyl)butane-1,4-diol
CID 83941077
(1R)-1-(5-chloro-2,3-dimethoxyphenyl)ethane-1,2-diamine
CID 66518018
1-(3,5-dichloro-2-methoxyphenyl)-2-methylsulfanylethanol
CID 116830202
2-(3,5-dichloro-2-methoxyphenyl)butan-1-ol
CID 116964127
amino-(5-chloro-2-methoxy-3-methylphenyl)methanethiol
CID 116939486
1-(3,5-dichloro-4-methoxyphenyl)butan-1-amine
CID 82550774
3,5-dichloro-2-methoxyaniline
CID 11217747
2-amino-3-(3,5-dichloro-2-methoxyphenyl)propanamide
CID 116850865
1-(3,5-dichloro-2-propoxyphenyl)ethanamine
CID 82267105
3-(3,5-dichloro-2-methoxyphenyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 83941084

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3,5-dichloro-2-methoxyphenyl)ethanethiol?
The IUPAC name of 2-amino-2-(3,5-dichloro-2-methoxyphenyl)ethanethiol (CID 116830511) is 2-amino-2-(3,5-dichloro-2-methoxyphenyl)ethanethiol.
What is the SMILES notation for 2-amino-2-(3,5-dichloro-2-methoxyphenyl)ethanethiol?
The canonical SMILES for 2-amino-2-(3,5-dichloro-2-methoxyphenyl)ethanethiol is COc1c(Cl)cc(Cl)cc1C(N)CS.
What is the InChIKey of 2-amino-2-(3,5-dichloro-2-methoxyphenyl)ethanethiol?
The InChIKey is ZPLHRHFPVKSMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2NOS/c1-13-9-6(8(12)4-14)2-5(10)3-7(9)11/h2-3,8,14H,4,12H2,1H3.
What are the key properties of 2-amino-2-(3,5-dichloro-2-methoxyphenyl)ethanethiol?
2-amino-2-(3,5-dichloro-2-methoxyphenyl)ethanethiol has a molecular weight of 252.17 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3,5-dichloro-2-methoxyphenyl)ethanethiol is sourced from PubChem (CID 116830511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).