4-(3-phenylpropylsulfinyl)aniline

C15H17NOS — CID 61369035

IUPAC4-(3-phenylpropylsulfinyl)aniline
SMILESNc1ccc(S(=O)CCCc2ccccc2)cc1
InChIInChI=1S/C15H17NOS/c16-14-8-10-15(11-9-14)18(17)12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12,16H2
InChIKeyQIOGBJSMMYCAJD-UHFFFAOYSA-N
MW259.37 g/mol
LogP3.01
Rot. Bonds5

About 4-(3-phenylpropylsulfinyl)aniline

4-(3-phenylpropylsulfinyl)aniline (PubChem CID 61369035) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is 4-(3-phenylpropylsulfinyl)aniline.

Molecular Properties

Compound Name4-(3-phenylpropylsulfinyl)aniline
PubChem CID61369035
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name4-(3-phenylpropylsulfinyl)aniline
SMILESNc1ccc(S(=O)CCCc2ccccc2)cc1
InChIInChI=1S/C15H17NOS/c16-14-8-10-15(11-9-14)18(17)12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12,16H2
InChIKeyQIOGBJSMMYCAJD-UHFFFAOYSA-N
XLogP3.01
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-4-(4-phenylbutylsulfinyl)benzene
CID 114334866
2-fluoro-4-(4-phenylbutylsulfinyl)aniline
CID 114335094
4-[2-(4-fluorophenyl)sulfinylethyl]aniline
CID 61304596
4-(2-pyridin-4-ylethylsulfinyl)aniline
CID 61368681
1-methyl-4-(2-phenylethylsulfinyl)benzene
CID 14025348
1-methyl-4-[(R)-2-phenylethylsulfinyl]benzene
CID 14025349
3-(2-phenylethylsulfinyl)aniline
CID 81180374
4-(phenylmethoxymethylsulfinyl)aniline
CID 102940390
6-(benzenesulfinyl)hexylsulfinylbenzene
CID 15525512
3-(4-aminophenyl)propane-1-sulfinic acid
CID 91622863
4-(4,4,4-trifluorobutylsulfinyl)aniline
CID 115517948
4-bromo-2-(3-phenylpropylsulfinyl)aniline
CID 81206670

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylpropylsulfinyl)aniline?
The IUPAC name of 4-(3-phenylpropylsulfinyl)aniline (CID 61369035) is 4-(3-phenylpropylsulfinyl)aniline.
What is the SMILES notation for 4-(3-phenylpropylsulfinyl)aniline?
The canonical SMILES for 4-(3-phenylpropylsulfinyl)aniline is Nc1ccc(S(=O)CCCc2ccccc2)cc1.
What is the InChIKey of 4-(3-phenylpropylsulfinyl)aniline?
The InChIKey is QIOGBJSMMYCAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c16-14-8-10-15(11-9-14)18(17)12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12,16H2.
What are the key properties of 4-(3-phenylpropylsulfinyl)aniline?
4-(3-phenylpropylsulfinyl)aniline has a molecular weight of 259.37 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylpropylsulfinyl)aniline is sourced from PubChem (CID 61369035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).