4-[2-(2,5-dichlorophenyl)sulfanylethoxy]aniline

C14H13Cl2NOS — CID 43366280

IUPAC4-[2-(2,5-dichlorophenyl)sulfanylethoxy]aniline
SMILESNc1ccc(OCCSc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C14H13Cl2NOS/c15-10-1-6-13(16)14(9-10)19-8-7-18-12-4-2-11(17)3-5-12/h1-6,9H,7-8,17H2
InChIKeyNRXWUJWVCBVACX-UHFFFAOYSA-N
MW314.24 g/mol
LogP4.75
Rot. Bonds5

About 4-[2-(2,5-dichlorophenyl)sulfanylethoxy]aniline

4-[2-(2,5-dichlorophenyl)sulfanylethoxy]aniline (PubChem CID 43366280) has the molecular formula C14H13Cl2NOS and a molecular weight of 314.24 g/mol. Its IUPAC name is 4-[2-(2,5-dichlorophenyl)sulfanylethoxy]aniline.

Molecular Properties

Compound Name4-[2-(2,5-dichlorophenyl)sulfanylethoxy]aniline
PubChem CID43366280
Molecular FormulaC14H13Cl2NOS
Molecular Weight314.24 g/mol
Exact Mass313.01
IUPAC Name4-[2-(2,5-dichlorophenyl)sulfanylethoxy]aniline
SMILESNc1ccc(OCCSc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C14H13Cl2NOS/c15-10-1-6-13(16)14(9-10)19-8-7-18-12-4-2-11(17)3-5-12/h1-6,9H,7-8,17H2
InChIKeyNRXWUJWVCBVACX-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-chlorophenyl)sulfanylethoxy]aniline
CID 43174483
4-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]aniline
CID 79525137
4-chloro-3-(3-phenoxypropylsulfanyl)aniline
CID 79133546
3-[2-(2,5-dichlorophenyl)sulfanylethoxy]benzoic acid
CID 22683549
4-chloro-3-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline
CID 79128599
4-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]aniline
CID 79528813
4-[1-(2,5-dichlorophenyl)sulfanylethyl]aniline
CID 61263164
4-chloro-3-[2-(trifluoromethoxy)ethylsulfanyl]aniline
CID 79134444
4-[2-(2-bromo-4-chlorophenoxy)ethoxy]aniline
CID 43365979
4-[2-(2,4-dichlorophenyl)sulfanylethoxy]benzoic acid
CID 20991767
4-[2-(3-chlorophenoxy)ethylsulfanyl]-3-methylaniline
CID 43303136
4-chloro-2-[2-(2-chlorophenoxy)ethylsulfanyl]aniline
CID 79527874

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dichlorophenyl)sulfanylethoxy]aniline?
The IUPAC name of 4-[2-(2,5-dichlorophenyl)sulfanylethoxy]aniline (CID 43366280) is 4-[2-(2,5-dichlorophenyl)sulfanylethoxy]aniline.
What is the SMILES notation for 4-[2-(2,5-dichlorophenyl)sulfanylethoxy]aniline?
The canonical SMILES for 4-[2-(2,5-dichlorophenyl)sulfanylethoxy]aniline is Nc1ccc(OCCSc2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 4-[2-(2,5-dichlorophenyl)sulfanylethoxy]aniline?
The InChIKey is NRXWUJWVCBVACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NOS/c15-10-1-6-13(16)14(9-10)19-8-7-18-12-4-2-11(17)3-5-12/h1-6,9H,7-8,17H2.
What are the key properties of 4-[2-(2,5-dichlorophenyl)sulfanylethoxy]aniline?
4-[2-(2,5-dichlorophenyl)sulfanylethoxy]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-(2,5-dichlorophenyl)sulfanylethoxy]aniline is sourced from PubChem (CID 43366280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).