3-(4-methoxybutylsulfinyl)-2-methylaniline

C12H19NO2S — CID 104651008

IUPAC3-(4-methoxybutylsulfinyl)-2-methylaniline
SMILESCOCCCCS(=O)c1cccc(N)c1C
InChIInChI=1S/C12H19NO2S/c1-10-11(13)6-5-7-12(10)16(14)9-4-3-8-15-2/h5-7H,3-4,8-9,13H2,1-2H3
InChIKeyGIMNTPDWWQEXDD-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.11
Rot. Bonds6

About 3-(4-methoxybutylsulfinyl)-2-methylaniline

3-(4-methoxybutylsulfinyl)-2-methylaniline (PubChem CID 104651008) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-(4-methoxybutylsulfinyl)-2-methylaniline.

Molecular Properties

Compound Name3-(4-methoxybutylsulfinyl)-2-methylaniline
PubChem CID104651008
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3-(4-methoxybutylsulfinyl)-2-methylaniline
SMILESCOCCCCS(=O)c1cccc(N)c1C
InChIInChI=1S/C12H19NO2S/c1-10-11(13)6-5-7-12(10)16(14)9-4-3-8-15-2/h5-7H,3-4,8-9,13H2,1-2H3
InChIKeyGIMNTPDWWQEXDD-UHFFFAOYSA-N
XLogP2.11
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxybutylsulfinyl)-6-methylaniline
CID 104651016
3-ethylsulfinyl-2-methylaniline
CID 81191050
3-[(S)-4-methoxybutylsulfinyl]-2-methylfuran
CID 99828661
3-(2-tert-butylsulfonylethylsulfinyl)-2-methylaniline
CID 106735746
4-[(3-amino-2-methylphenyl)sulfinylmethyl]phenol
CID 81191302
3-(cyclopropylmethoxymethylsulfinyl)-2-methylaniline
CID 106931524
3-(2-ethylhexylsulfinyl)-2-methylaniline
CID 81190456
3-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-2-methylaniline
CID 81190635
3-[(5-bromo-2-methoxyphenyl)methylsulfinyl]-2-methylaniline
CID 81191222
6-chloro-7-[(S)-5-methoxypentylsulfinyl]-2,3-dihydro-1,4-benzodioxine
CID 97234871
3-[(3,4-dichlorophenyl)methylsulfinyl]-2-methylaniline
CID 81190387
3-[(3-chlorophenyl)methylsulfinyl]-2-methylaniline
CID 81190457

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxybutylsulfinyl)-2-methylaniline?
The IUPAC name of 3-(4-methoxybutylsulfinyl)-2-methylaniline (CID 104651008) is 3-(4-methoxybutylsulfinyl)-2-methylaniline.
What is the SMILES notation for 3-(4-methoxybutylsulfinyl)-2-methylaniline?
The canonical SMILES for 3-(4-methoxybutylsulfinyl)-2-methylaniline is COCCCCS(=O)c1cccc(N)c1C.
What is the InChIKey of 3-(4-methoxybutylsulfinyl)-2-methylaniline?
The InChIKey is GIMNTPDWWQEXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-10-11(13)6-5-7-12(10)16(14)9-4-3-8-15-2/h5-7H,3-4,8-9,13H2,1-2H3.
What are the key properties of 3-(4-methoxybutylsulfinyl)-2-methylaniline?
3-(4-methoxybutylsulfinyl)-2-methylaniline has a molecular weight of 241.36 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxybutylsulfinyl)-2-methylaniline is sourced from PubChem (CID 104651008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).