4-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]aniline

C16H18ClNO2S — CID 79525137

IUPAC4-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]aniline
SMILESCCOc1ccc(OCCSc2cc(Cl)ccc2N)cc1
InChIInChI=1S/C16H18ClNO2S/c1-2-19-13-4-6-14(7-5-13)20-9-10-21-16-11-12(17)3-8-15(16)18/h3-8,11H,2,9-10,18H2,1H3
InChIKeyYCPRKYIJDIMTDX-UHFFFAOYSA-N
MW323.85 g/mol
LogP4.49
Rot. Bonds7

About 4-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]aniline

4-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]aniline (PubChem CID 79525137) has the molecular formula C16H18ClNO2S and a molecular weight of 323.85 g/mol. Its IUPAC name is 4-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]aniline
PubChem CID79525137
Molecular FormulaC16H18ClNO2S
Molecular Weight323.85 g/mol
Exact Mass323.07
IUPAC Name4-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]aniline
SMILESCCOc1ccc(OCCSc2cc(Cl)ccc2N)cc1
InChIInChI=1S/C16H18ClNO2S/c1-2-19-13-4-6-14(7-5-13)20-9-10-21-16-11-12(17)3-8-15(16)18/h3-8,11H,2,9-10,18H2,1H3
InChIKeyYCPRKYIJDIMTDX-UHFFFAOYSA-N
XLogP4.49
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]aniline?
The IUPAC name of 4-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]aniline (CID 79525137) is 4-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]aniline.
What is the SMILES notation for 4-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]aniline?
The canonical SMILES for 4-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]aniline is CCOc1ccc(OCCSc2cc(Cl)ccc2N)cc1.
What is the InChIKey of 4-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]aniline?
The InChIKey is YCPRKYIJDIMTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c1-2-19-13-4-6-14(7-5-13)20-9-10-21-16-11-12(17)3-8-15(16)18/h3-8,11H,2,9-10,18H2,1H3.
What are the key properties of 4-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]aniline?
4-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]aniline has a molecular weight of 323.85 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]aniline is sourced from PubChem (CID 79525137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).