3-(2-methoxyethylsulfinylmethyl)aniline

C10H15NO2S — CID 54594034

IUPAC3-(2-methoxyethylsulfinylmethyl)aniline
SMILESCOCCS(=O)Cc1cccc(N)c1
InChIInChI=1S/C10H15NO2S/c1-13-5-6-14(12)8-9-3-2-4-10(11)7-9/h2-4,7H,5-6,8,11H2,1H3
InChIKeyFEGPRZQXTZVDHK-UHFFFAOYSA-N
MW213.30 g/mol
LogP1.16
Rot. Bonds5

About 3-(2-methoxyethylsulfinylmethyl)aniline

3-(2-methoxyethylsulfinylmethyl)aniline (PubChem CID 54594034) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is 3-(2-methoxyethylsulfinylmethyl)aniline.

Molecular Properties

Compound Name3-(2-methoxyethylsulfinylmethyl)aniline
PubChem CID54594034
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Name3-(2-methoxyethylsulfinylmethyl)aniline
SMILESCOCCS(=O)Cc1cccc(N)c1
InChIInChI=1S/C10H15NO2S/c1-13-5-6-14(12)8-9-3-2-4-10(11)7-9/h2-4,7H,5-6,8,11H2,1H3
InChIKeyFEGPRZQXTZVDHK-UHFFFAOYSA-N
XLogP1.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 51.16
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

1-(3-aminophenyl)-N-(3-methoxypropyl)methanesulfinamide
CID 145497669
3-(methylsulfinylmethyl)aniline
CID 54593710
4-amino-N-[3-(2-methoxyethylsulfinylmethyl)phenyl]butanamide
CID 119327284
2-(2-methoxyethylsulfinylmethyl)aniline
CID 61287219
N-(3-aminophenyl)-2-(2-methoxyethylsulfinyl)acetamide
CID 61288850
(3-aminophenyl)methanesulfinic acid
CID 19043009
(3-aminophenyl)methanesulfinyl iodide
CID 130291794
1-(3-aminophenyl)-N-methylmethanesulfinamide
CID 145497836
3-bromo-2-(2-methoxyethylsulfinylmethyl)aniline
CID 61286809
2-amino-N-[3-(2-methoxyethylsulfinylmethyl)phenyl]-2-methylpentanamide
CID 119790069
1,3-bis(propylsulfinylmethyl)benzene
CID 139841346
N-(2-methoxyethyl)-3-[(3-methylphenyl)methylsulfinyl]propan-1-amine
CID 64657427

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylsulfinylmethyl)aniline?
The IUPAC name of 3-(2-methoxyethylsulfinylmethyl)aniline (CID 54594034) is 3-(2-methoxyethylsulfinylmethyl)aniline.
What is the SMILES notation for 3-(2-methoxyethylsulfinylmethyl)aniline?
The canonical SMILES for 3-(2-methoxyethylsulfinylmethyl)aniline is COCCS(=O)Cc1cccc(N)c1.
What is the InChIKey of 3-(2-methoxyethylsulfinylmethyl)aniline?
The InChIKey is FEGPRZQXTZVDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-13-5-6-14(12)8-9-3-2-4-10(11)7-9/h2-4,7H,5-6,8,11H2,1H3.
What are the key properties of 3-(2-methoxyethylsulfinylmethyl)aniline?
3-(2-methoxyethylsulfinylmethyl)aniline has a molecular weight of 213.30 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylsulfinylmethyl)aniline is sourced from PubChem (CID 54594034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).