2-(2-ethylsulfanylethylsulfonyl)-4-methoxyaniline

C11H17NO3S2 — CID 113474819

IUPAC2-(2-ethylsulfanylethylsulfonyl)-4-methoxyaniline
SMILESCCSCCS(=O)(=O)c1cc(OC)ccc1N
InChIInChI=1S/C11H17NO3S2/c1-3-16-6-7-17(13,14)11-8-9(15-2)4-5-10(11)12/h4-5,8H,3,6-7,12H2,1-2H3
InChIKeyOIORKOFZCVVFDW-UHFFFAOYSA-N
MW275.39 g/mol
LogP1.80
Rot. Bonds6

About 2-(2-ethylsulfanylethylsulfonyl)-4-methoxyaniline

2-(2-ethylsulfanylethylsulfonyl)-4-methoxyaniline (PubChem CID 113474819) has the molecular formula C11H17NO3S2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 2-(2-ethylsulfanylethylsulfonyl)-4-methoxyaniline.

Molecular Properties

Compound Name2-(2-ethylsulfanylethylsulfonyl)-4-methoxyaniline
PubChem CID113474819
Molecular FormulaC11H17NO3S2
Molecular Weight275.39 g/mol
Exact Mass275.06
IUPAC Name2-(2-ethylsulfanylethylsulfonyl)-4-methoxyaniline
SMILESCCSCCS(=O)(=O)c1cc(OC)ccc1N
InChIInChI=1S/C11H17NO3S2/c1-3-16-6-7-17(13,14)11-8-9(15-2)4-5-10(11)12/h4-5,8H,3,6-7,12H2,1-2H3
InChIKeyOIORKOFZCVVFDW-UHFFFAOYSA-N
XLogP1.80
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 51.80
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

4-methoxy-2-(3-methylsulfonylpropylsulfonyl)aniline
CID 81207138
4-methoxy-2-(methoxymethylsulfonyl)aniline
CID 81207309
4-methoxy-2-(3,3,3-trifluoropropylsulfonyl)aniline
CID 81206904
2-butan-2-ylsulfonyl-4-methoxyaniline
CID 81207556
2-(2-amino-5-methoxyphenyl)sulfonylacetamide
CID 81207136
4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]aniline
CID 82888470
lithium 2-amino-5-methoxybenzenesulfonate
CID 101304006
4-[(2-amino-5-methoxyphenyl)sulfonylmethyl]phenol
CID 81206980
2-[(2,4-dichlorophenyl)methylsulfonyl]-4-methoxyaniline
CID 81201299
4-ethoxy-2-(2-fluoroethylsulfonyl)aniline
CID 81176417
4-ethoxy-2-(4-methoxybutylsulfonyl)aniline
CID 104650980
2-N-(2-ethylsulfonylethyl)-4-methoxybenzene-1,2-diamine
CID 114110496

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanylethylsulfonyl)-4-methoxyaniline?
The IUPAC name of 2-(2-ethylsulfanylethylsulfonyl)-4-methoxyaniline (CID 113474819) is 2-(2-ethylsulfanylethylsulfonyl)-4-methoxyaniline.
What is the SMILES notation for 2-(2-ethylsulfanylethylsulfonyl)-4-methoxyaniline?
The canonical SMILES for 2-(2-ethylsulfanylethylsulfonyl)-4-methoxyaniline is CCSCCS(=O)(=O)c1cc(OC)ccc1N.
What is the InChIKey of 2-(2-ethylsulfanylethylsulfonyl)-4-methoxyaniline?
The InChIKey is OIORKOFZCVVFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S2/c1-3-16-6-7-17(13,14)11-8-9(15-2)4-5-10(11)12/h4-5,8H,3,6-7,12H2,1-2H3.
What are the key properties of 2-(2-ethylsulfanylethylsulfonyl)-4-methoxyaniline?
2-(2-ethylsulfanylethylsulfonyl)-4-methoxyaniline has a molecular weight of 275.39 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanylethylsulfonyl)-4-methoxyaniline is sourced from PubChem (CID 113474819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).