4-(3-ethylsulfinylpropoxy)aniline

C11H17NO2S — CID 61303630

IUPAC4-(3-ethylsulfinylpropoxy)aniline
SMILESCCS(=O)CCCOc1ccc(N)cc1
InChIInChI=1S/C11H17NO2S/c1-2-15(13)9-3-8-14-11-6-4-10(12)5-7-11/h4-7H,2-3,8-9,12H2,1H3
InChIKeySQSTWEQKTQEXRK-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.81
Rot. Bonds6

About 4-(3-ethylsulfinylpropoxy)aniline

4-(3-ethylsulfinylpropoxy)aniline (PubChem CID 61303630) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 4-(3-ethylsulfinylpropoxy)aniline.

Molecular Properties

Compound Name4-(3-ethylsulfinylpropoxy)aniline
PubChem CID61303630
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name4-(3-ethylsulfinylpropoxy)aniline
SMILESCCS(=O)CCCOc1ccc(N)cc1
InChIInChI=1S/C11H17NO2S/c1-2-15(13)9-3-8-14-11-6-4-10(12)5-7-11/h4-7H,2-3,8-9,12H2,1H3
InChIKeySQSTWEQKTQEXRK-UHFFFAOYSA-N
XLogP1.81
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778
3-(2-ethylsulfinylethoxy)aniline
CID 61303448
3-(3-ethylsulfinylpropoxy)benzonitrile
CID 64692110
4-(3-ethoxypropoxy)aniline
CID 43365878
azane;ethane;ethene;4-octadecoxyaniline
CID 142260214
4-[2-[4-[2-(4-aminophenoxy)ethoxy]phenoxy]ethoxy]aniline;azane
CID 67942387
4-[2-(4-hexoxyphenyl)ethynyl]aniline
CID 22644339
4-(2-ethoxyethoxy)aniline
CID 16641299
4-[3-(2,4-difluorophenyl)sulfinylpropoxy]aniline
CID 61287414
4-[(4-butoxyphenyl)diazenyl]aniline
CID 3684446
4-[3-(4-propylphenoxy)propoxy]aniline
CID 62548380
2-ethylsulfinyl-N-[(4-pentoxyphenyl)methyl]ethanamine
CID 115632357

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylsulfinylpropoxy)aniline?
The IUPAC name of 4-(3-ethylsulfinylpropoxy)aniline (CID 61303630) is 4-(3-ethylsulfinylpropoxy)aniline.
What is the SMILES notation for 4-(3-ethylsulfinylpropoxy)aniline?
The canonical SMILES for 4-(3-ethylsulfinylpropoxy)aniline is CCS(=O)CCCOc1ccc(N)cc1.
What is the InChIKey of 4-(3-ethylsulfinylpropoxy)aniline?
The InChIKey is SQSTWEQKTQEXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-2-15(13)9-3-8-14-11-6-4-10(12)5-7-11/h4-7H,2-3,8-9,12H2,1H3.
What are the key properties of 4-(3-ethylsulfinylpropoxy)aniline?
4-(3-ethylsulfinylpropoxy)aniline has a molecular weight of 227.33 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylsulfinylpropoxy)aniline is sourced from PubChem (CID 61303630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).