4-chloro-2-(2-phenylsulfanylethoxy)aniline

C14H14ClNOS — CID 79211920

IUPAC4-chloro-2-(2-phenylsulfanylethoxy)aniline
SMILESNc1ccc(Cl)cc1OCCSc1ccccc1
InChIInChI=1S/C14H14ClNOS/c15-11-6-7-13(16)14(10-11)17-8-9-18-12-4-2-1-3-5-12/h1-7,10H,8-9,16H2
InChIKeyYPGXPOKBKMYGOW-UHFFFAOYSA-N
MW279.79 g/mol
LogP4.09
Rot. Bonds5

About 4-chloro-2-(2-phenylsulfanylethoxy)aniline

4-chloro-2-(2-phenylsulfanylethoxy)aniline (PubChem CID 79211920) has the molecular formula C14H14ClNOS and a molecular weight of 279.79 g/mol. Its IUPAC name is 4-chloro-2-(2-phenylsulfanylethoxy)aniline.

Molecular Properties

Compound Name4-chloro-2-(2-phenylsulfanylethoxy)aniline
PubChem CID79211920
Molecular FormulaC14H14ClNOS
Molecular Weight279.79 g/mol
Exact Mass279.05
IUPAC Name4-chloro-2-(2-phenylsulfanylethoxy)aniline
SMILESNc1ccc(Cl)cc1OCCSc1ccccc1
InChIInChI=1S/C14H14ClNOS/c15-11-6-7-13(16)14(10-11)17-8-9-18-12-4-2-1-3-5-12/h1-7,10H,8-9,16H2
InChIKeyYPGXPOKBKMYGOW-UHFFFAOYSA-N
XLogP4.09
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.79
LogP ≤ 54.09
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

1,4-dichloro-2-(2-phenylsulfanylethoxy)benzene
CID 78910752
5-chloro-2-(2-phenylsulfanylethoxy)benzaldehyde
CID 79222426
(1S)-1-[5-chloro-2-(2-phenylsulfanylethoxy)phenyl]ethanamine
CID 79212985
4-chloro-2-[2-(2-chlorophenoxy)ethylsulfanyl]aniline
CID 79527874
2-[3-(3-chlorophenyl)sulfanylpropoxy]aniline
CID 62645754
2-phenylsulfanylethyl 2-amino-5-chlorobenzoate
CID 79227643
4-chloro-2-[2-(2-fluorophenoxy)ethylsulfanyl]aniline
CID 79527953
4-(2-phenylsulfanylethoxy)benzene-1,2-diamine
CID 21496504
5-fluoro-2-methyl-4-(2-phenylsulfanylethoxy)aniline
CID 114415779
4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-2-fluoroaniline
CID 79141281
2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]aniline
CID 43174497
4-[2-(4-chloro-2-methylphenoxy)ethylsulfanyl]aniline
CID 39403149

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-phenylsulfanylethoxy)aniline?
The IUPAC name of 4-chloro-2-(2-phenylsulfanylethoxy)aniline (CID 79211920) is 4-chloro-2-(2-phenylsulfanylethoxy)aniline.
What is the SMILES notation for 4-chloro-2-(2-phenylsulfanylethoxy)aniline?
The canonical SMILES for 4-chloro-2-(2-phenylsulfanylethoxy)aniline is Nc1ccc(Cl)cc1OCCSc1ccccc1.
What is the InChIKey of 4-chloro-2-(2-phenylsulfanylethoxy)aniline?
The InChIKey is YPGXPOKBKMYGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNOS/c15-11-6-7-13(16)14(10-11)17-8-9-18-12-4-2-1-3-5-12/h1-7,10H,8-9,16H2.
What are the key properties of 4-chloro-2-(2-phenylsulfanylethoxy)aniline?
4-chloro-2-(2-phenylsulfanylethoxy)aniline has a molecular weight of 279.79 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-phenylsulfanylethoxy)aniline is sourced from PubChem (CID 79211920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).