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

C13H21NO4S2 — CID 81175653

IUPAC4-ethoxy-2-(3-ethylsulfonylpropylsulfinyl)aniline
SMILESCCOc1ccc(N)c(S(=O)CCCS(=O)(=O)CC)c1
InChIInChI=1S/C13H21NO4S2/c1-3-18-11-6-7-12(14)13(10-11)19(15)8-5-9-20(16,17)4-2/h6-7,10H,3-5,8-9,14H2,1-2H3
InChIKeySWSYLVOCAXDPFS-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.60
Rot. Bonds8

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

4-ethoxy-2-(3-ethylsulfonylpropylsulfinyl)aniline (PubChem CID 81175653) has the molecular formula C13H21NO4S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 4-ethoxy-2-(3-ethylsulfonylpropylsulfinyl)aniline.

Molecular Properties

Compound Name4-ethoxy-2-(3-ethylsulfonylpropylsulfinyl)aniline
PubChem CID81175653
Molecular FormulaC13H21NO4S2
Molecular Weight319.45 g/mol
Exact Mass319.09
IUPAC Name4-ethoxy-2-(3-ethylsulfonylpropylsulfinyl)aniline
SMILESCCOc1ccc(N)c(S(=O)CCCS(=O)(=O)CC)c1
InChIInChI=1S/C13H21NO4S2/c1-3-18-11-6-7-12(14)13(10-11)19(15)8-5-9-20(16,17)4-2/h6-7,10H,3-5,8-9,14H2,1-2H3
InChIKeySWSYLVOCAXDPFS-UHFFFAOYSA-N
XLogP1.60
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-2-(3-fluoropropylsulfinyl)aniline
CID 81174804
4-chloro-2-(3-ethylsulfonylpropylsulfinyl)aniline
CID 81181219
4-ethoxy-2-(2-methoxyethylsulfinyl)aniline
CID 81176021
4-ethoxy-2-(2-methylpropylsulfinyl)aniline
CID 81175032
4-ethoxy-2-[2-(2-methylpropoxy)ethylsulfinyl]aniline
CID 106459972
2-(3-fluoropropylsulfinyl)-4-methoxyaniline
CID 81207384
4-methoxy-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline
CID 106735808
2-[(5-bromothiophen-2-yl)methylsulfinyl]-4-ethoxyaniline
CID 81175780
2-[(3-bromothiophen-2-yl)methylsulfinyl]-4-ethoxyaniline
CID 81176414
4-ethoxy-2-[(5-methyloxolan-2-yl)methylsulfinyl]aniline
CID 103143105
5-(3-ethylsulfonylpropoxy)-2-methylaniline
CID 114252472
4-methoxy-2-(3-phenylpropylsulfinyl)aniline
CID 81206569

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-(3-ethylsulfonylpropylsulfinyl)aniline?
The IUPAC name of 4-ethoxy-2-(3-ethylsulfonylpropylsulfinyl)aniline (CID 81175653) is 4-ethoxy-2-(3-ethylsulfonylpropylsulfinyl)aniline.
What is the SMILES notation for 4-ethoxy-2-(3-ethylsulfonylpropylsulfinyl)aniline?
The canonical SMILES for 4-ethoxy-2-(3-ethylsulfonylpropylsulfinyl)aniline is CCOc1ccc(N)c(S(=O)CCCS(=O)(=O)CC)c1.
What is the InChIKey of 4-ethoxy-2-(3-ethylsulfonylpropylsulfinyl)aniline?
The InChIKey is SWSYLVOCAXDPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S2/c1-3-18-11-6-7-12(14)13(10-11)19(15)8-5-9-20(16,17)4-2/h6-7,10H,3-5,8-9,14H2,1-2H3.
What are the key properties of 4-ethoxy-2-(3-ethylsulfonylpropylsulfinyl)aniline?
4-ethoxy-2-(3-ethylsulfonylpropylsulfinyl)aniline has a molecular weight of 319.45 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-(3-ethylsulfonylpropylsulfinyl)aniline is sourced from PubChem (CID 81175653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).