3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline

C13H13FN2OS — CID 112651610

IUPAC3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline
SMILESCc1cccnc1CS(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C13H13FN2OS/c1-9-3-2-4-16-13(9)8-18(17)12-6-10(14)5-11(15)7-12/h2-7H,8,15H2,1H3
InChIKeyFPBYMXXFALJWOI-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.42
Rot. Bonds3

About 3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline

3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline (PubChem CID 112651610) has the molecular formula C13H13FN2OS and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline
PubChem CID112651610
Molecular FormulaC13H13FN2OS
Molecular Weight264.32 g/mol
Exact Mass264.07
IUPAC Name3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline
SMILESCc1cccnc1CS(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C13H13FN2OS/c1-9-3-2-4-16-13(9)8-18(17)12-6-10(14)5-11(15)7-12/h2-7H,8,15H2,1H3
InChIKeyFPBYMXXFALJWOI-UHFFFAOYSA-N
XLogP2.42
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline?
The IUPAC name of 3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline (CID 112651610) is 3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline.
What is the SMILES notation for 3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline?
The canonical SMILES for 3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline is Cc1cccnc1CS(=O)c1cc(N)cc(F)c1.
What is the InChIKey of 3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline?
The InChIKey is FPBYMXXFALJWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2OS/c1-9-3-2-4-16-13(9)8-18(17)12-6-10(14)5-11(15)7-12/h2-7H,8,15H2,1H3.
What are the key properties of 3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline?
3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline has a molecular weight of 264.32 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline is sourced from PubChem (CID 112651610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).