4-benzylsulfanylpiperidine;2,2,2-trifluoroacetic acid

C14H18F3NO2S — CID 160568849

IUPAC4-benzylsulfanylpiperidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CSC2CCNCC2)cc1
InChIInChI=1S/C12H17NS.C2HF3O2/c1-2-4-11(5-3-1)10-14-12-6-8-13-9-7-12;3-2(4,5)1(6)7/h1-5,12-13H,6-10H2;(H,6,7)
InChIKeyRAHBYGAACOFRFB-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.31
Rot. Bonds3

About 4-benzylsulfanylpiperidine;2,2,2-trifluoroacetic acid

4-benzylsulfanylpiperidine;2,2,2-trifluoroacetic acid (PubChem CID 160568849) has the molecular formula C14H18F3NO2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 4-benzylsulfanylpiperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-benzylsulfanylpiperidine;2,2,2-trifluoroacetic acid
PubChem CID160568849
Molecular FormulaC14H18F3NO2S
Molecular Weight321.36 g/mol
Exact Mass321.10
IUPAC Name4-benzylsulfanylpiperidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CSC2CCNCC2)cc1
InChIInChI=1S/C12H17NS.C2HF3O2/c1-2-4-11(5-3-1)10-14-12-6-8-13-9-7-12;3-2(4,5)1(6)7/h1-5,12-13H,6-10H2;(H,6,7)
InChIKeyRAHBYGAACOFRFB-UHFFFAOYSA-N
XLogP3.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanylpiperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-benzylsulfanylpiperidine;2,2,2-trifluoroacetic acid (CID 160568849) is 4-benzylsulfanylpiperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-benzylsulfanylpiperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-benzylsulfanylpiperidine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(CSC2CCNCC2)cc1.
What is the InChIKey of 4-benzylsulfanylpiperidine;2,2,2-trifluoroacetic acid?
The InChIKey is RAHBYGAACOFRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS.C2HF3O2/c1-2-4-11(5-3-1)10-14-12-6-8-13-9-7-12;3-2(4,5)1(6)7/h1-5,12-13H,6-10H2;(H,6,7).
What are the key properties of 4-benzylsulfanylpiperidine;2,2,2-trifluoroacetic acid?
4-benzylsulfanylpiperidine;2,2,2-trifluoroacetic acid has a molecular weight of 321.36 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanylpiperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160568849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).