2-aminoethylsulfanyl-[(2,4-dichlorophenyl)methylsulfanyl]methanone;hydrochloride

C10H12Cl3NOS2 — CID 162654566

IUPAC2-aminoethylsulfanyl-[(2,4-dichlorophenyl)methylsulfanyl]methanone;hydrochloride
SMILESCl.NCCSC(=O)SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H11Cl2NOS2.ClH/c11-8-2-1-7(9(12)5-8)6-16-10(14)15-4-3-13;/h1-2,5H,3-4,6,13H2;1H
InChIKeyZJIQGKPSGKBZSY-UHFFFAOYSA-N
MW332.71 g/mol
LogP4.46
Rot. Bonds4

About 2-aminoethylsulfanyl-[(2,4-dichlorophenyl)methylsulfanyl]methanone;hydrochloride

2-aminoethylsulfanyl-[(2,4-dichlorophenyl)methylsulfanyl]methanone;hydrochloride (PubChem CID 162654566) has the molecular formula C10H12Cl3NOS2 and a molecular weight of 332.71 g/mol. Its IUPAC name is 2-aminoethylsulfanyl-[(2,4-dichlorophenyl)methylsulfanyl]methanone;hydrochloride.

Molecular Properties

Compound Name2-aminoethylsulfanyl-[(2,4-dichlorophenyl)methylsulfanyl]methanone;hydrochloride
PubChem CID162654566
Molecular FormulaC10H12Cl3NOS2
Molecular Weight332.71 g/mol
Exact Mass330.94
IUPAC Name2-aminoethylsulfanyl-[(2,4-dichlorophenyl)methylsulfanyl]methanone;hydrochloride
SMILESCl.NCCSC(=O)SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H11Cl2NOS2.ClH/c11-8-2-1-7(9(12)5-8)6-16-10(14)15-4-3-13;/h1-2,5H,3-4,6,13H2;1H
InChIKeyZJIQGKPSGKBZSY-UHFFFAOYSA-N
XLogP4.46
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.71
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-Chlorobenzyl)thio]ethanamine
CID 234909
N-{2-[(2,6-dichlorobenzyl)sulfanyl]ethyl}methanesulfonamide
CID 2177616
2-Aminoethyl (2,4-dichlorophenyl)methylsulfanylformate;hydrochloride
CID 162663453
2-[(2,4-Dichlorophenyl)methylsulfanyl]-3-methylbutanamide
CID 162663908
2-[(2,6-Dichlorobenzyl)sulfanyl]acetamide
CID 893931
2-(2-Chloro-6-fluorobenzylthio)ethylamine
CID 2736553
2-[(2,6-dichlorobenzyl)thio]-N-methylacetamide
CID 894324
N-{2-[(2,4-dichlorobenzyl)sulfanyl]ethyl}methanesulfonamide
CID 2288043
N-{2-[(2,4-dichlorobenzyl)thio]ethyl}acetamide
CID 2288148
3-[(2-Chloro-6-fluorophenyl)methylsulfanyl]propan-1-amine
CID 58684446
2-[(2,6-Dichlorobenzyl)thio]ethylamine
CID 2776989
(2R)-2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethanamine
CID 101478110

Frequently Asked Questions

What is the IUPAC name of 2-aminoethylsulfanyl-[(2,4-dichlorophenyl)methylsulfanyl]methanone;hydrochloride?
The IUPAC name of 2-aminoethylsulfanyl-[(2,4-dichlorophenyl)methylsulfanyl]methanone;hydrochloride (CID 162654566) is 2-aminoethylsulfanyl-[(2,4-dichlorophenyl)methylsulfanyl]methanone;hydrochloride.
What is the SMILES notation for 2-aminoethylsulfanyl-[(2,4-dichlorophenyl)methylsulfanyl]methanone;hydrochloride?
The canonical SMILES for 2-aminoethylsulfanyl-[(2,4-dichlorophenyl)methylsulfanyl]methanone;hydrochloride is Cl.NCCSC(=O)SCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-aminoethylsulfanyl-[(2,4-dichlorophenyl)methylsulfanyl]methanone;hydrochloride?
The InChIKey is ZJIQGKPSGKBZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NOS2.ClH/c11-8-2-1-7(9(12)5-8)6-16-10(14)15-4-3-13;/h1-2,5H,3-4,6,13H2;1H.
What are the key properties of 2-aminoethylsulfanyl-[(2,4-dichlorophenyl)methylsulfanyl]methanone;hydrochloride?
2-aminoethylsulfanyl-[(2,4-dichlorophenyl)methylsulfanyl]methanone;hydrochloride has a molecular weight of 332.71 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethylsulfanyl-[(2,4-dichlorophenyl)methylsulfanyl]methanone;hydrochloride is sourced from PubChem (CID 162654566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).