3-[(3-fluoro-4-methylsulfanylphenyl)methyl]piperidine

C13H18FNS — CID 84799872

IUPAC3-[(3-fluoro-4-methylsulfanylphenyl)methyl]piperidine
SMILESCSc1ccc(CC2CCCNC2)cc1F
InChIInChI=1S/C13H18FNS/c1-16-13-5-4-10(8-12(13)14)7-11-3-2-6-15-9-11/h4-5,8,11,15H,2-3,6-7,9H2,1H3
InChIKeyXWONCUTTZHIFSY-UHFFFAOYSA-N
MW239.36 g/mol
LogP3.09
Rot. Bonds3

About 3-[(3-fluoro-4-methylsulfanylphenyl)methyl]piperidine

3-[(3-fluoro-4-methylsulfanylphenyl)methyl]piperidine (PubChem CID 84799872) has the molecular formula C13H18FNS and a molecular weight of 239.36 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methylsulfanylphenyl)methyl]piperidine.

Molecular Properties

Compound Name3-[(3-fluoro-4-methylsulfanylphenyl)methyl]piperidine
PubChem CID84799872
Molecular FormulaC13H18FNS
Molecular Weight239.36 g/mol
Exact Mass239.11
IUPAC Name3-[(3-fluoro-4-methylsulfanylphenyl)methyl]piperidine
SMILESCSc1ccc(CC2CCCNC2)cc1F
InChIInChI=1S/C13H18FNS/c1-16-13-5-4-10(8-12(13)14)7-11-3-2-6-15-9-11/h4-5,8,11,15H,2-3,6-7,9H2,1H3
InChIKeyXWONCUTTZHIFSY-UHFFFAOYSA-N
XLogP3.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methylsulfanylphenyl)methyl]piperidine?
The IUPAC name of 3-[(3-fluoro-4-methylsulfanylphenyl)methyl]piperidine (CID 84799872) is 3-[(3-fluoro-4-methylsulfanylphenyl)methyl]piperidine.
What is the SMILES notation for 3-[(3-fluoro-4-methylsulfanylphenyl)methyl]piperidine?
The canonical SMILES for 3-[(3-fluoro-4-methylsulfanylphenyl)methyl]piperidine is CSc1ccc(CC2CCCNC2)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-methylsulfanylphenyl)methyl]piperidine?
The InChIKey is XWONCUTTZHIFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNS/c1-16-13-5-4-10(8-12(13)14)7-11-3-2-6-15-9-11/h4-5,8,11,15H,2-3,6-7,9H2,1H3.
What are the key properties of 3-[(3-fluoro-4-methylsulfanylphenyl)methyl]piperidine?
3-[(3-fluoro-4-methylsulfanylphenyl)methyl]piperidine has a molecular weight of 239.36 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methylsulfanylphenyl)methyl]piperidine is sourced from PubChem (CID 84799872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).