4-ethoxy-2-[(2-methoxyphenyl)methylsulfanyl]aniline

C16H19NO2S — CID 79518905

IUPAC4-ethoxy-2-[(2-methoxyphenyl)methylsulfanyl]aniline
SMILESCCOc1ccc(N)c(SCc2ccccc2OC)c1
InChIInChI=1S/C16H19NO2S/c1-3-19-13-8-9-14(17)16(10-13)20-11-12-6-4-5-7-15(12)18-2/h4-10H,3,11,17H2,1-2H3
InChIKeyDMSJQANPOSNJQJ-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.97
Rot. Bonds6

About 4-ethoxy-2-[(2-methoxyphenyl)methylsulfanyl]aniline

4-ethoxy-2-[(2-methoxyphenyl)methylsulfanyl]aniline (PubChem CID 79518905) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-ethoxy-2-[(2-methoxyphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-ethoxy-2-[(2-methoxyphenyl)methylsulfanyl]aniline
PubChem CID79518905
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name4-ethoxy-2-[(2-methoxyphenyl)methylsulfanyl]aniline
SMILESCCOc1ccc(N)c(SCc2ccccc2OC)c1
InChIInChI=1S/C16H19NO2S/c1-3-19-13-8-9-14(17)16(10-13)20-11-12-6-4-5-7-15(12)18-2/h4-10H,3,11,17H2,1-2H3
InChIKeyDMSJQANPOSNJQJ-UHFFFAOYSA-N
XLogP3.97
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-5-fluorophenyl)methylsulfanyl]-4-ethoxyaniline
CID 102616343
2-[(2-ethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79143702
4-chloro-2-[(2-ethoxyphenyl)methylsulfanyl]aniline
CID 79527895
2-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethoxyaniline
CID 79526573
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79148966
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-ethoxyaniline
CID 79527237
4-ethoxy-2-[(6-methyl-2-pyridinyl)methylsulfanyl]aniline
CID 79518909
4-ethoxy-2-(3-methylbut-2-enylsulfanyl)aniline
CID 79526787
4-chloro-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline
CID 79527794
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-methylaniline
CID 79142232
2-[(2-ethoxyphenyl)methylsulfanyl]-5-fluoroaniline
CID 43303935
2-[(5-bromothiophen-3-yl)methylsulfanyl]-4-ethoxyaniline
CID 79526574

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-[(2-methoxyphenyl)methylsulfanyl]aniline?
The IUPAC name of 4-ethoxy-2-[(2-methoxyphenyl)methylsulfanyl]aniline (CID 79518905) is 4-ethoxy-2-[(2-methoxyphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 4-ethoxy-2-[(2-methoxyphenyl)methylsulfanyl]aniline?
The canonical SMILES for 4-ethoxy-2-[(2-methoxyphenyl)methylsulfanyl]aniline is CCOc1ccc(N)c(SCc2ccccc2OC)c1.
What is the InChIKey of 4-ethoxy-2-[(2-methoxyphenyl)methylsulfanyl]aniline?
The InChIKey is DMSJQANPOSNJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-3-19-13-8-9-14(17)16(10-13)20-11-12-6-4-5-7-15(12)18-2/h4-10H,3,11,17H2,1-2H3.
What are the key properties of 4-ethoxy-2-[(2-methoxyphenyl)methylsulfanyl]aniline?
4-ethoxy-2-[(2-methoxyphenyl)methylsulfanyl]aniline has a molecular weight of 289.40 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-[(2-methoxyphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 79518905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).