3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]azetidine

C12H15Cl2NOS — CID 66289058

IUPAC3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]azetidine
SMILESClc1ccc(OCCSCC2CNC2)c(Cl)c1
InChIInChI=1S/C12H15Cl2NOS/c13-10-1-2-12(11(14)5-10)16-3-4-17-8-9-6-15-7-9/h1-2,5,9,15H,3-4,6-8H2
InChIKeyNTVBQBOMPMUBNY-UHFFFAOYSA-N
MW292.23 g/mol
LogP3.32
Rot. Bonds6

About 3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]azetidine

3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]azetidine (PubChem CID 66289058) has the molecular formula C12H15Cl2NOS and a molecular weight of 292.23 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]azetidine.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]azetidine
PubChem CID66289058
Molecular FormulaC12H15Cl2NOS
Molecular Weight292.23 g/mol
Exact Mass291.03
IUPAC Name3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]azetidine
SMILESClc1ccc(OCCSCC2CNC2)c(Cl)c1
InChIInChI=1S/C12H15Cl2NOS/c13-10-1-2-12(11(14)5-10)16-3-4-17-8-9-6-15-7-9/h1-2,5,9,15H,3-4,6-8H2
InChIKeyNTVBQBOMPMUBNY-UHFFFAOYSA-N
XLogP3.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[2-(2,4-dichlorophenoxy)ethyl]piperidine
CID 86320969
1-[2-(2,4-dichlorophenoxy)ethyl]-2,6-dimethylpiperazine
CID 63911030
(3S)-3-[(2,4-dichlorophenoxy)methyl]pyrrolidine
CID 86320973
N-[2-(2,4-dichlorophenoxy)ethyl]-N-propylazetidin-3-amine
CID 66216702
3-[[3-[(2,4-dichlorophenoxy)methyl]phenyl]methyl]azetidine
CID 166114037
3-[2-(2-chloro-4-methylphenoxy)ethyl]azetidine
CID 107391714
2-amino-4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]butanoic acid
CID 54933483
3-[(2-bromo-4-chlorophenoxy)methyl]azetidine
CID 24902414
5-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-1H-1,2,4-triazole
CID 7784934
3-[(3-chloro-4-methoxyphenyl)sulfanylmethyl]azetidine
CID 117032119
tris[2-(2,4-dichlorophenoxy)ethyl]azanium
CID 2317161
6-(2,4-dichlorophenoxy)hexan-1-amine
CID 21467390

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]azetidine?
The IUPAC name of 3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]azetidine (CID 66289058) is 3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]azetidine.
What is the SMILES notation for 3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]azetidine?
The canonical SMILES for 3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]azetidine is Clc1ccc(OCCSCC2CNC2)c(Cl)c1.
What is the InChIKey of 3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]azetidine?
The InChIKey is NTVBQBOMPMUBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NOS/c13-10-1-2-12(11(14)5-10)16-3-4-17-8-9-6-15-7-9/h1-2,5,9,15H,3-4,6-8H2.
What are the key properties of 3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]azetidine?
3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]azetidine has a molecular weight of 292.23 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenoxy)ethylsulfanylmethyl]azetidine is sourced from PubChem (CID 66289058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).