4-ethoxy-2-(3-methylsulfonylpropylsulfanyl)aniline

C12H19NO3S2 — CID 79526633

IUPAC4-ethoxy-2-(3-methylsulfonylpropylsulfanyl)aniline
SMILESCCOc1ccc(N)c(SCCCS(C)(=O)=O)c1
InChIInChI=1S/C12H19NO3S2/c1-3-16-10-5-6-11(13)12(9-10)17-7-4-8-18(2,14)15/h5-6,9H,3-4,7-8,13H2,1-2H3
InChIKeyMNKRITQCCDATAI-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.19
Rot. Bonds7

About 4-ethoxy-2-(3-methylsulfonylpropylsulfanyl)aniline

4-ethoxy-2-(3-methylsulfonylpropylsulfanyl)aniline (PubChem CID 79526633) has the molecular formula C12H19NO3S2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 4-ethoxy-2-(3-methylsulfonylpropylsulfanyl)aniline.

Molecular Properties

Compound Name4-ethoxy-2-(3-methylsulfonylpropylsulfanyl)aniline
PubChem CID79526633
Molecular FormulaC12H19NO3S2
Molecular Weight289.42 g/mol
Exact Mass289.08
IUPAC Name4-ethoxy-2-(3-methylsulfonylpropylsulfanyl)aniline
SMILESCCOc1ccc(N)c(SCCCS(C)(=O)=O)c1
InChIInChI=1S/C12H19NO3S2/c1-3-16-10-5-6-11(13)12(9-10)17-7-4-8-18(2,14)15/h5-6,9H,3-4,7-8,13H2,1-2H3
InChIKeyMNKRITQCCDATAI-UHFFFAOYSA-N
XLogP2.19
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(2-butoxyethylsulfanyl)-4-ethoxyaniline
CID 79526708
2-(2-cyclopropylethylsulfanyl)-4-ethoxyaniline
CID 79527674
6-(2-amino-5-ethoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712558
2-(3-ethylsulfonylpropylsulfanyl)-4-methylaniline
CID 79142395
4-bromo-2-(2-methylsulfonylethylsulfanyl)aniline
CID 65342550
4-chloro-2-(3-ethylsulfonylpropylsulfanyl)aniline
CID 79528650
1-amino-3-(2-amino-5-ethoxyphenyl)sulfanylpropan-2-ol
CID 104643517
4-ethoxy-2-(3-methylbut-2-enylsulfanyl)aniline
CID 79526787
2-(2-amino-5-ethoxyphenyl)sulfanyl-2-fluoroacetic acid
CID 79512385
2-(2-amino-5-ethoxyphenyl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 79527004
4-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]aniline
CID 79525137
4-ethoxy-2-(trifluoromethylsulfanyl)aniline
CID 79526639

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-(3-methylsulfonylpropylsulfanyl)aniline?
The IUPAC name of 4-ethoxy-2-(3-methylsulfonylpropylsulfanyl)aniline (CID 79526633) is 4-ethoxy-2-(3-methylsulfonylpropylsulfanyl)aniline.
What is the SMILES notation for 4-ethoxy-2-(3-methylsulfonylpropylsulfanyl)aniline?
The canonical SMILES for 4-ethoxy-2-(3-methylsulfonylpropylsulfanyl)aniline is CCOc1ccc(N)c(SCCCS(C)(=O)=O)c1.
What is the InChIKey of 4-ethoxy-2-(3-methylsulfonylpropylsulfanyl)aniline?
The InChIKey is MNKRITQCCDATAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S2/c1-3-16-10-5-6-11(13)12(9-10)17-7-4-8-18(2,14)15/h5-6,9H,3-4,7-8,13H2,1-2H3.
What are the key properties of 4-ethoxy-2-(3-methylsulfonylpropylsulfanyl)aniline?
4-ethoxy-2-(3-methylsulfonylpropylsulfanyl)aniline has a molecular weight of 289.42 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-(3-methylsulfonylpropylsulfanyl)aniline is sourced from PubChem (CID 79526633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).