1-[(2,4-dichlorophenyl)methylamino]ethanethiol

C9H11Cl2NS — CID 143498139

IUPAC1-[(2,4-dichlorophenyl)methylamino]ethanethiol
SMILESCC(S)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C9H11Cl2NS/c1-6(13)12-5-7-2-3-8(10)4-9(7)11/h2-4,6,12-13H,5H2,1H3
InChIKeyUPBUHQYVLVUWMF-UHFFFAOYSA-N
MW236.17 g/mol
LogP3.36
Rot. Bonds3

About 1-[(2,4-dichlorophenyl)methylamino]ethanethiol

1-[(2,4-dichlorophenyl)methylamino]ethanethiol (PubChem CID 143498139) has the molecular formula C9H11Cl2NS and a molecular weight of 236.17 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methylamino]ethanethiol.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methylamino]ethanethiol
PubChem CID143498139
Molecular FormulaC9H11Cl2NS
Molecular Weight236.17 g/mol
Exact Mass235.00
IUPAC Name1-[(2,4-dichlorophenyl)methylamino]ethanethiol
SMILESCC(S)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C9H11Cl2NS/c1-6(13)12-5-7-2-3-8(10)4-9(7)11/h2-4,6,12-13H,5H2,1H3
InChIKeyUPBUHQYVLVUWMF-UHFFFAOYSA-N
XLogP3.36
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.17
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2,4-dichlorophenyl)methylamino]propan-1-ol
CID 93082944
(1R)-1-(2-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]ethanamine
CID 28520409
N-[(2,4-dichlorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63598627
(1S)-N-[(2,4-dichlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81403890
1-(2,4-dichlorophenyl)-N-methylmethanamine;ethane
CID 142839755
(1R)-N-[(2,4-dichlorophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81363606
N-[(2,4-dichlorophenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103768975
N-[(2,4-dichlorophenyl)methyl]hepta-1,6-dien-4-amine
CID 88713574
N-[(2,4-dichlorophenyl)methyl]hex-1-yn-3-amine
CID 106226010
3-[(2,4-dichlorophenyl)methylamino]pentanenitrile
CID 62646740
N-[(2,4-dichlorophenyl)methyl]-1-morpholin-4-ylpropan-2-amine
CID 43675759
(1S)-N-[(2,4-dichlorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376151

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methylamino]ethanethiol?
The IUPAC name of 1-[(2,4-dichlorophenyl)methylamino]ethanethiol (CID 143498139) is 1-[(2,4-dichlorophenyl)methylamino]ethanethiol.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methylamino]ethanethiol?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methylamino]ethanethiol is CC(S)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methylamino]ethanethiol?
The InChIKey is UPBUHQYVLVUWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2NS/c1-6(13)12-5-7-2-3-8(10)4-9(7)11/h2-4,6,12-13H,5H2,1H3.
What are the key properties of 1-[(2,4-dichlorophenyl)methylamino]ethanethiol?
1-[(2,4-dichlorophenyl)methylamino]ethanethiol has a molecular weight of 236.17 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methylamino]ethanethiol is sourced from PubChem (CID 143498139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).