3-methoxy-4-propylsulfinylaniline

C10H15NO2S — CID 81194743

IUPAC3-methoxy-4-propylsulfinylaniline
SMILESCCCS(=O)c1ccc(N)cc1OC
InChIInChI=1S/C10H15NO2S/c1-3-6-14(12)10-5-4-8(11)7-9(10)13-2/h4-5,7H,3,6,11H2,1-2H3
InChIKeyDUGWSTCWGMIOGJ-UHFFFAOYSA-N
MW213.30 g/mol
LogP1.79
Rot. Bonds4

About 3-methoxy-4-propylsulfinylaniline

3-methoxy-4-propylsulfinylaniline (PubChem CID 81194743) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is 3-methoxy-4-propylsulfinylaniline.

Molecular Properties

Compound Name3-methoxy-4-propylsulfinylaniline
PubChem CID81194743
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Name3-methoxy-4-propylsulfinylaniline
SMILESCCCS(=O)c1ccc(N)cc1OC
InChIInChI=1S/C10H15NO2S/c1-3-6-14(12)10-5-4-8(11)7-9(10)13-2/h4-5,7H,3,6,11H2,1-2H3
InChIKeyDUGWSTCWGMIOGJ-UHFFFAOYSA-N
XLogP1.79
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butylsulfinyl-3-methoxyaniline
CID 81194261
3-methoxy-4-nonylsulfinylaniline
CID 81206546
3-methoxy-4-(2-propylsulfonylethylsulfinyl)aniline
CID 106735800
3-methoxy-4-(3,3,3-trifluoropropylsulfinyl)aniline
CID 81207515
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
3-[(4-amino-2-methoxyphenyl)sulfinylmethyl]phenol
CID 81207693
2-(4-amino-2-methoxyphenyl)sulfinyl-N-methyl-N-propan-2-ylacetamide
CID 81207188
1-amino-2-(2,5-dimethoxy-4-propylsulfinylphenyl)ethane-1,1-diol
CID 171534569

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-propylsulfinylaniline?
The IUPAC name of 3-methoxy-4-propylsulfinylaniline (CID 81194743) is 3-methoxy-4-propylsulfinylaniline.
What is the SMILES notation for 3-methoxy-4-propylsulfinylaniline?
The canonical SMILES for 3-methoxy-4-propylsulfinylaniline is CCCS(=O)c1ccc(N)cc1OC.
What is the InChIKey of 3-methoxy-4-propylsulfinylaniline?
The InChIKey is DUGWSTCWGMIOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-3-6-14(12)10-5-4-8(11)7-9(10)13-2/h4-5,7H,3,6,11H2,1-2H3.
What are the key properties of 3-methoxy-4-propylsulfinylaniline?
3-methoxy-4-propylsulfinylaniline has a molecular weight of 213.30 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-propylsulfinylaniline is sourced from PubChem (CID 81194743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).