4-[2-(2,6-dichlorophenoxy)ethylsulfanyl]aniline

C14H13Cl2NOS — CID 39456185

IUPAC4-[2-(2,6-dichlorophenoxy)ethylsulfanyl]aniline
SMILESNc1ccc(SCCOc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C14H13Cl2NOS/c15-12-2-1-3-13(16)14(12)18-8-9-19-11-6-4-10(17)5-7-11/h1-7H,8-9,17H2
InChIKeyBRUMFEURXNTOJQ-UHFFFAOYSA-N
MW314.24 g/mol
LogP4.75
Rot. Bonds5

About 4-[2-(2,6-dichlorophenoxy)ethylsulfanyl]aniline

4-[2-(2,6-dichlorophenoxy)ethylsulfanyl]aniline (PubChem CID 39456185) has the molecular formula C14H13Cl2NOS and a molecular weight of 314.24 g/mol. Its IUPAC name is 4-[2-(2,6-dichlorophenoxy)ethylsulfanyl]aniline.

Molecular Properties

Compound Name4-[2-(2,6-dichlorophenoxy)ethylsulfanyl]aniline
PubChem CID39456185
Molecular FormulaC14H13Cl2NOS
Molecular Weight314.24 g/mol
Exact Mass313.01
IUPAC Name4-[2-(2,6-dichlorophenoxy)ethylsulfanyl]aniline
SMILESNc1ccc(SCCOc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C14H13Cl2NOS/c15-12-2-1-3-13(16)14(12)18-8-9-19-11-6-4-10(17)5-7-11/h1-7H,8-9,17H2
InChIKeyBRUMFEURXNTOJQ-UHFFFAOYSA-N
XLogP4.75
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.24
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(2,6-dichlorophenoxy)ethylsulfanyl]pyridin-3-amine
CID 43301295
4-[2-(4-chlorophenyl)sulfanylethoxy]aniline
CID 43174483
5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 30043620
3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 4849812
1-[3-chloro-2-(2-phenylsulfanylethoxy)phenyl]propan-2-amine
CID 115958347
4-[2-(4-chloro-2-methylphenoxy)ethylsulfanyl]aniline
CID 39403149
4-[2-(4-fluorophenyl)sulfanylethoxy]aniline
CID 43366307
1-[2-(2,6-dichlorophenoxy)ethylsulfanyl]propan-2-amine
CID 66220674
[5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315151
4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethylsulfanyl]aniline
CID 39422790
2-(2,6-dichlorophenoxy)ethylhydrazine
CID 3798878
4-[2-(4-tert-butylphenyl)sulfanylethoxy]aniline
CID 43366413

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dichlorophenoxy)ethylsulfanyl]aniline?
The IUPAC name of 4-[2-(2,6-dichlorophenoxy)ethylsulfanyl]aniline (CID 39456185) is 4-[2-(2,6-dichlorophenoxy)ethylsulfanyl]aniline.
What is the SMILES notation for 4-[2-(2,6-dichlorophenoxy)ethylsulfanyl]aniline?
The canonical SMILES for 4-[2-(2,6-dichlorophenoxy)ethylsulfanyl]aniline is Nc1ccc(SCCOc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of 4-[2-(2,6-dichlorophenoxy)ethylsulfanyl]aniline?
The InChIKey is BRUMFEURXNTOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NOS/c15-12-2-1-3-13(16)14(12)18-8-9-19-11-6-4-10(17)5-7-11/h1-7H,8-9,17H2.
What are the key properties of 4-[2-(2,6-dichlorophenoxy)ethylsulfanyl]aniline?
4-[2-(2,6-dichlorophenoxy)ethylsulfanyl]aniline has a molecular weight of 314.24 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dichlorophenoxy)ethylsulfanyl]aniline is sourced from PubChem (CID 39456185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).