3-(methoxymethylsulfinyl)aniline

C8H11NO2S — CID 81180021

IUPAC3-(methoxymethylsulfinyl)aniline
SMILESCOCS(=O)c1cccc(N)c1
InChIInChI=1S/C8H11NO2S/c1-11-6-12(10)8-4-2-3-7(9)5-8/h2-5H,6,9H2,1H3
InChIKeyPPUUUBMGKHUXOD-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.98
Rot. Bonds3

About 3-(methoxymethylsulfinyl)aniline

3-(methoxymethylsulfinyl)aniline (PubChem CID 81180021) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 3-(methoxymethylsulfinyl)aniline.

Molecular Properties

Compound Name3-(methoxymethylsulfinyl)aniline
PubChem CID81180021
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name3-(methoxymethylsulfinyl)aniline
SMILESCOCS(=O)c1cccc(N)c1
InChIInChI=1S/C8H11NO2S/c1-11-6-12(10)8-4-2-3-7(9)5-8/h2-5H,6,9H2,1H3
InChIKeyPPUUUBMGKHUXOD-UHFFFAOYSA-N
XLogP0.98
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.98
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

3-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 81181267
2-fluoro-4-(methoxymethylsulfinyl)aniline
CID 81191003
3-(3-aminophenyl)sulfinylsulfinylaniline
CID 102249291
2-(3-aminophenyl)sulfinylacetamide
CID 81180355
3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]aniline
CID 103174682
3-(2-phenylethylsulfinyl)aniline
CID 81180374
3-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935213
3-[2-(3-methoxyphenyl)sulfinylethoxy]aniline
CID 61302237
3-[(4-bromophenyl)methylsulfinyl]aniline
CID 81180098
4-[(3-aminophenyl)sulfinylmethyl]phenol
CID 81181347
3-[(3,4-dichlorophenyl)methylsulfinyl]aniline
CID 81181088
3-[(3-bromophenyl)methylsulfinyl]aniline
CID 81181362

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethylsulfinyl)aniline?
The IUPAC name of 3-(methoxymethylsulfinyl)aniline (CID 81180021) is 3-(methoxymethylsulfinyl)aniline.
What is the SMILES notation for 3-(methoxymethylsulfinyl)aniline?
The canonical SMILES for 3-(methoxymethylsulfinyl)aniline is COCS(=O)c1cccc(N)c1.
What is the InChIKey of 3-(methoxymethylsulfinyl)aniline?
The InChIKey is PPUUUBMGKHUXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-11-6-12(10)8-4-2-3-7(9)5-8/h2-5H,6,9H2,1H3.
What are the key properties of 3-(methoxymethylsulfinyl)aniline?
3-(methoxymethylsulfinyl)aniline has a molecular weight of 185.25 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethylsulfinyl)aniline is sourced from PubChem (CID 81180021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).