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

C15H16ClNOS — CID 39403149

IUPAC4-[2-(4-chloro-2-methylphenoxy)ethylsulfanyl]aniline
SMILESCc1cc(Cl)ccc1OCCSc1ccc(N)cc1
InChIInChI=1S/C15H16ClNOS/c1-11-10-12(16)2-7-15(11)18-8-9-19-14-5-3-13(17)4-6-14/h2-7,10H,8-9,17H2,1H3
InChIKeyKIZACTSLIIWMDE-UHFFFAOYSA-N
MW293.82 g/mol
LogP4.40
Rot. Bonds5

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

4-[2-(4-chloro-2-methylphenoxy)ethylsulfanyl]aniline (PubChem CID 39403149) has the molecular formula C15H16ClNOS and a molecular weight of 293.82 g/mol. Its IUPAC name is 4-[2-(4-chloro-2-methylphenoxy)ethylsulfanyl]aniline.

Molecular Properties

Compound Name4-[2-(4-chloro-2-methylphenoxy)ethylsulfanyl]aniline
PubChem CID39403149
Molecular FormulaC15H16ClNOS
Molecular Weight293.82 g/mol
Exact Mass293.06
IUPAC Name4-[2-(4-chloro-2-methylphenoxy)ethylsulfanyl]aniline
SMILESCc1cc(Cl)ccc1OCCSc1ccc(N)cc1
InChIInChI=1S/C15H16ClNOS/c1-11-10-12(16)2-7-15(11)18-8-9-19-14-5-3-13(17)4-6-14/h2-7,10H,8-9,17H2,1H3
InChIKeyKIZACTSLIIWMDE-UHFFFAOYSA-N
XLogP4.40
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 54.40
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

4-[2-(4-chlorophenyl)sulfanylethoxy]aniline
CID 43174483
1-(2-azidoethoxy)-4-chloro-2-methylbenzene
CID 61397078
4-chloro-1-(4-chlorobutoxy)-2-methylbenzene
CID 12928638
4-chloro-1-(2-isothiocyanatoethoxy)-2-methylbenzene
CID 82081274
4-chloro-2-(2-phenylsulfanylethoxy)aniline
CID 79211920
4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-2-fluoroaniline
CID 79141281
3-[3-(4-chloro-2-methylphenoxy)propoxy]propan-1-amine
CID 82353373
N-[1-(4-aminophenyl)ethylideneamino]-4-(4-chloro-2-methylphenoxy)butanamide
CID 5076363
2-[2-(4-chloro-2-methylphenoxy)ethylamino]guanidine
CID 95455698
4-(4-chloro-2-methylphenoxy)-N'-hydroxybutanimidamide
CID 24697005
(1S)-1-[5-chloro-2-(2-phenylsulfanylethoxy)phenyl]ethanamine
CID 79212985
4-chloro-2-methyl-1-(4-methylpentoxy)benzene
CID 151139968

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chloro-2-methylphenoxy)ethylsulfanyl]aniline?
The IUPAC name of 4-[2-(4-chloro-2-methylphenoxy)ethylsulfanyl]aniline (CID 39403149) is 4-[2-(4-chloro-2-methylphenoxy)ethylsulfanyl]aniline.
What is the SMILES notation for 4-[2-(4-chloro-2-methylphenoxy)ethylsulfanyl]aniline?
The canonical SMILES for 4-[2-(4-chloro-2-methylphenoxy)ethylsulfanyl]aniline is Cc1cc(Cl)ccc1OCCSc1ccc(N)cc1.
What is the InChIKey of 4-[2-(4-chloro-2-methylphenoxy)ethylsulfanyl]aniline?
The InChIKey is KIZACTSLIIWMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNOS/c1-11-10-12(16)2-7-15(11)18-8-9-19-14-5-3-13(17)4-6-14/h2-7,10H,8-9,17H2,1H3.
What are the key properties of 4-[2-(4-chloro-2-methylphenoxy)ethylsulfanyl]aniline?
4-[2-(4-chloro-2-methylphenoxy)ethylsulfanyl]aniline has a molecular weight of 293.82 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloro-2-methylphenoxy)ethylsulfanyl]aniline is sourced from PubChem (CID 39403149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).