4-fluoro-2-(pyridin-2-ylmethylsulfanyl)aniline

C12H11FN2S — CID 79148713

IUPAC4-fluoro-2-(pyridin-2-ylmethylsulfanyl)aniline
SMILESNc1ccc(F)cc1SCc1ccccn1
InChIInChI=1S/C12H11FN2S/c13-9-4-5-11(14)12(7-9)16-8-10-3-1-2-6-15-10/h1-7H,8,14H2
InChIKeyRMTFOTJDDRTJKC-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.10
Rot. Bonds3

About 4-fluoro-2-(pyridin-2-ylmethylsulfanyl)aniline

4-fluoro-2-(pyridin-2-ylmethylsulfanyl)aniline (PubChem CID 79148713) has the molecular formula C12H11FN2S and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-fluoro-2-(pyridin-2-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name4-fluoro-2-(pyridin-2-ylmethylsulfanyl)aniline
PubChem CID79148713
Molecular FormulaC12H11FN2S
Molecular Weight234.30 g/mol
Exact Mass234.06
IUPAC Name4-fluoro-2-(pyridin-2-ylmethylsulfanyl)aniline
SMILESNc1ccc(F)cc1SCc1ccccn1
InChIInChI=1S/C12H11FN2S/c13-9-4-5-11(14)12(7-9)16-8-10-3-1-2-6-15-10/h1-7H,8,14H2
InChIKeyRMTFOTJDDRTJKC-UHFFFAOYSA-N
XLogP3.10
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.10
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-amino-5-fluorophenyl)sulfanylmethyl]-1,3-thiazol-2-amine
CID 79147621
4-fluoro-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]aniline
CID 79127403
3-chloro-4-(pyridin-2-ylmethylsulfanyl)aniline
CID 19814400
2-[(2-ethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79143702
2-[(2,5-dimethylphenyl)sulfanylmethyl]pyridine
CID 52562461
4-fluoro-2-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]aniline
CID 79128334
2-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzonitrile
CID 79148127
4-fluoro-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline
CID 79147727
2-[(4-chlorophenyl)methylsulfanyl]-4-fluoroaniline
CID 79147531
2-methyl-6-(pyridin-2-ylmethylsulfanyl)aniline
CID 79146225
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-fluoroaniline
CID 104631203
2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-fluoroaniline
CID 79148048

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(pyridin-2-ylmethylsulfanyl)aniline?
The IUPAC name of 4-fluoro-2-(pyridin-2-ylmethylsulfanyl)aniline (CID 79148713) is 4-fluoro-2-(pyridin-2-ylmethylsulfanyl)aniline.
What is the SMILES notation for 4-fluoro-2-(pyridin-2-ylmethylsulfanyl)aniline?
The canonical SMILES for 4-fluoro-2-(pyridin-2-ylmethylsulfanyl)aniline is Nc1ccc(F)cc1SCc1ccccn1.
What is the InChIKey of 4-fluoro-2-(pyridin-2-ylmethylsulfanyl)aniline?
The InChIKey is RMTFOTJDDRTJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2S/c13-9-4-5-11(14)12(7-9)16-8-10-3-1-2-6-15-10/h1-7H,8,14H2.
What are the key properties of 4-fluoro-2-(pyridin-2-ylmethylsulfanyl)aniline?
4-fluoro-2-(pyridin-2-ylmethylsulfanyl)aniline has a molecular weight of 234.30 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(pyridin-2-ylmethylsulfanyl)aniline is sourced from PubChem (CID 79148713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).