3-methoxy-4-(2-propylsulfonylethylsulfinyl)aniline

C12H19NO4S2 — CID 106735800

IUPAC3-methoxy-4-(2-propylsulfonylethylsulfinyl)aniline
SMILESCCCS(=O)(=O)CCS(=O)c1ccc(N)cc1OC
InChIInChI=1S/C12H19NO4S2/c1-3-7-19(15,16)8-6-18(14)12-5-4-10(13)9-11(12)17-2/h4-5,9H,3,6-8,13H2,1-2H3
InChIKeyZWQQRLYBUJCHKA-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.21
Rot. Bonds7

About 3-methoxy-4-(2-propylsulfonylethylsulfinyl)aniline

3-methoxy-4-(2-propylsulfonylethylsulfinyl)aniline (PubChem CID 106735800) has the molecular formula C12H19NO4S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 3-methoxy-4-(2-propylsulfonylethylsulfinyl)aniline.

Molecular Properties

Compound Name3-methoxy-4-(2-propylsulfonylethylsulfinyl)aniline
PubChem CID106735800
Molecular FormulaC12H19NO4S2
Molecular Weight305.42 g/mol
Exact Mass305.08
IUPAC Name3-methoxy-4-(2-propylsulfonylethylsulfinyl)aniline
SMILESCCCS(=O)(=O)CCS(=O)c1ccc(N)cc1OC
InChIInChI=1S/C12H19NO4S2/c1-3-7-19(15,16)8-6-18(14)12-5-4-10(13)9-11(12)17-2/h4-5,9H,3,6-8,13H2,1-2H3
InChIKeyZWQQRLYBUJCHKA-UHFFFAOYSA-N
XLogP1.21
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.21
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

3-methoxy-4-propylsulfinylaniline
CID 81194743
4-butylsulfinyl-3-methoxyaniline
CID 81194261
3-methoxy-4-nonylsulfinylaniline
CID 81206546
3-methoxy-4-(3,3,3-trifluoropropylsulfinyl)aniline
CID 81207515
3-chloro-4-(2-ethylsulfonylethylsulfinyl)aniline
CID 81181542
3-methoxy-4-(2-pyrrolidin-1-ylethylsulfinyl)aniline
CID 114015336
3-methoxy-4-[2-(trifluoromethoxy)ethylsulfinyl]aniline
CID 81206779
3-methoxy-4-(2-pyridin-2-ylethylsulfinyl)aniline
CID 81206702
3-methoxy-4-(pyrimidin-2-ylmethylsulfinyl)aniline
CID 81207355
3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]aniline
CID 103020512
2-(4-amino-2-methoxyphenyl)sulfinyl-N-methyl-N-propan-2-ylacetamide
CID 81207188
3-(2-ethylsulfonylethoxy)-4-methoxyaniline
CID 43807344

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(2-propylsulfonylethylsulfinyl)aniline?
The IUPAC name of 3-methoxy-4-(2-propylsulfonylethylsulfinyl)aniline (CID 106735800) is 3-methoxy-4-(2-propylsulfonylethylsulfinyl)aniline.
What is the SMILES notation for 3-methoxy-4-(2-propylsulfonylethylsulfinyl)aniline?
The canonical SMILES for 3-methoxy-4-(2-propylsulfonylethylsulfinyl)aniline is CCCS(=O)(=O)CCS(=O)c1ccc(N)cc1OC.
What is the InChIKey of 3-methoxy-4-(2-propylsulfonylethylsulfinyl)aniline?
The InChIKey is ZWQQRLYBUJCHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S2/c1-3-7-19(15,16)8-6-18(14)12-5-4-10(13)9-11(12)17-2/h4-5,9H,3,6-8,13H2,1-2H3.
What are the key properties of 3-methoxy-4-(2-propylsulfonylethylsulfinyl)aniline?
3-methoxy-4-(2-propylsulfonylethylsulfinyl)aniline has a molecular weight of 305.42 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(2-propylsulfonylethylsulfinyl)aniline is sourced from PubChem (CID 106735800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).