4-(2-pyridin-4-ylethylsulfinyl)aniline

C13H14N2OS — CID 61368681

IUPAC4-(2-pyridin-4-ylethylsulfinyl)aniline
SMILESNc1ccc(S(=O)CCc2ccncc2)cc1
InChIInChI=1S/C13H14N2OS/c14-12-1-3-13(4-2-12)17(16)10-7-11-5-8-15-9-6-11/h1-6,8-9H,7,10,14H2
InChIKeyVGCOJXOUOAJMMB-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.01
Rot. Bonds4

About 4-(2-pyridin-4-ylethylsulfinyl)aniline

4-(2-pyridin-4-ylethylsulfinyl)aniline (PubChem CID 61368681) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 4-(2-pyridin-4-ylethylsulfinyl)aniline.

Molecular Properties

Compound Name4-(2-pyridin-4-ylethylsulfinyl)aniline
PubChem CID61368681
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name4-(2-pyridin-4-ylethylsulfinyl)aniline
SMILESNc1ccc(S(=O)CCc2ccncc2)cc1
InChIInChI=1S/C13H14N2OS/c14-12-1-3-13(4-2-12)17(16)10-7-11-5-8-15-9-6-11/h1-6,8-9H,7,10,14H2
InChIKeyVGCOJXOUOAJMMB-UHFFFAOYSA-N
XLogP2.01
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.01
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

4-[2-(4-fluorophenyl)sulfinylethyl]aniline
CID 61304596
3-fluoro-4-(2-pyridin-4-ylethylsulfinyl)aniline
CID 81193026
4-(3-phenylpropylsulfinyl)aniline
CID 61369035
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethyl]aniline
CID 115478755
4-[(4-bromophenyl)sulfinylmethyl]pyridine
CID 155231709
4-[2-(2,6-dichlorophenyl)sulfinylethyl]aniline
CID 115477583
3-(2-phenylethylsulfinyl)aniline
CID 81180374
1-methyl-4-(2-phenylethylsulfinyl)benzene
CID 14025348
4-[(4-bromophenyl)methylsulfinyl]aniline
CID 61368304
4-[(4-iodophenyl)methylsulfinyl]aniline
CID 65478340
2-methyl-2-(2-pyridin-4-ylethylsulfinyl)propanoic acid
CID 81229868
4-(4,4,4-trifluorobutylsulfinyl)aniline
CID 115517948

Frequently Asked Questions

What is the IUPAC name of 4-(2-pyridin-4-ylethylsulfinyl)aniline?
The IUPAC name of 4-(2-pyridin-4-ylethylsulfinyl)aniline (CID 61368681) is 4-(2-pyridin-4-ylethylsulfinyl)aniline.
What is the SMILES notation for 4-(2-pyridin-4-ylethylsulfinyl)aniline?
The canonical SMILES for 4-(2-pyridin-4-ylethylsulfinyl)aniline is Nc1ccc(S(=O)CCc2ccncc2)cc1.
What is the InChIKey of 4-(2-pyridin-4-ylethylsulfinyl)aniline?
The InChIKey is VGCOJXOUOAJMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c14-12-1-3-13(4-2-12)17(16)10-7-11-5-8-15-9-6-11/h1-6,8-9H,7,10,14H2.
What are the key properties of 4-(2-pyridin-4-ylethylsulfinyl)aniline?
4-(2-pyridin-4-ylethylsulfinyl)aniline has a molecular weight of 246.34 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pyridin-4-ylethylsulfinyl)aniline is sourced from PubChem (CID 61368681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).