4-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline

C13H14N2OS — CID 112651202

IUPAC4-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline
SMILESCc1cccnc1CS(=O)c1ccc(N)cc1
InChIInChI=1S/C13H14N2OS/c1-10-3-2-8-15-13(10)9-17(16)12-6-4-11(14)5-7-12/h2-8H,9,14H2,1H3
InChIKeyYOCKVAUEARQFIY-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.28
Rot. Bonds3

About 4-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline

4-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline (PubChem CID 112651202) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 4-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name4-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline
PubChem CID112651202
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name4-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline
SMILESCc1cccnc1CS(=O)c1ccc(N)cc1
InChIInChI=1S/C13H14N2OS/c1-10-3-2-8-15-13(10)9-17(16)12-6-4-11(14)5-7-12/h2-8H,9,14H2,1H3
InChIKeyYOCKVAUEARQFIY-UHFFFAOYSA-N
XLogP2.28
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.28
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

3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline
CID 112651610
4-fluoro-2-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline
CID 112651614
4-[(5-methyl-1-propylimidazol-4-yl)methylsulfinyl]aniline
CID 139373221
3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid
CID 112651143
3-methyl-2-[(3-methyl-2-pyridinyl)methoxymethyl]pyridine
CID 142776988
2-methyl-1-(3-methyl-2-pyridinyl)propan-2-amine
CID 96849507
2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid
CID 112651149
2-(azetidin-3-ylmethylsulfinylmethyl)-3-methylpyridine
CID 112651648
2,2-bis[(3-methyl-2-pyridinyl)methyl]propane-1,3-diamine
CID 154305051
2-(4-aminophenyl)-2-methyl-N-[(3-methyl-2-pyridinyl)methyl]propanamide
CID 80555002
2-iodo-1-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,4-diamine
CID 66094598
4-[[(3-methyl-2-pyridinyl)methyl-propylamino]methyl]aniline
CID 115982035

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline?
The IUPAC name of 4-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline (CID 112651202) is 4-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline.
What is the SMILES notation for 4-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline?
The canonical SMILES for 4-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline is Cc1cccnc1CS(=O)c1ccc(N)cc1.
What is the InChIKey of 4-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline?
The InChIKey is YOCKVAUEARQFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-10-3-2-8-15-13(10)9-17(16)12-6-4-11(14)5-7-12/h2-8H,9,14H2,1H3.
What are the key properties of 4-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline?
4-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline has a molecular weight of 246.34 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline is sourced from PubChem (CID 112651202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).