1-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidine

C13H16F3NS2 — CID 142009434

IUPAC1-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidine
SMILESCN1CCC(Sc2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C13H16F3NS2/c1-17-8-6-11(7-9-17)18-10-2-4-12(5-3-10)19-13(14,15)16/h2-5,11H,6-9H2,1H3
InChIKeyRKNCBFQYVIOUGB-UHFFFAOYSA-N
MW307.41 g/mol
LogP4.48
Rot. Bonds3

About 1-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidine

1-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidine (PubChem CID 142009434) has the molecular formula C13H16F3NS2 and a molecular weight of 307.41 g/mol. Its IUPAC name is 1-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidine.

Molecular Properties

Compound Name1-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidine
PubChem CID142009434
Molecular FormulaC13H16F3NS2
Molecular Weight307.41 g/mol
Exact Mass307.07
IUPAC Name1-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidine
SMILESCN1CCC(Sc2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C13H16F3NS2/c1-17-8-6-11(7-9-17)18-10-2-4-12(5-3-10)19-13(14,15)16/h2-5,11H,6-9H2,1H3
InChIKeyRKNCBFQYVIOUGB-UHFFFAOYSA-N
XLogP4.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidine?
The IUPAC name of 1-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidine (CID 142009434) is 1-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidine.
What is the SMILES notation for 1-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidine?
The canonical SMILES for 1-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidine is CN1CCC(Sc2ccc(SC(F)(F)F)cc2)CC1.
What is the InChIKey of 1-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidine?
The InChIKey is RKNCBFQYVIOUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NS2/c1-17-8-6-11(7-9-17)18-10-2-4-12(5-3-10)19-13(14,15)16/h2-5,11H,6-9H2,1H3.
What are the key properties of 1-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidine?
1-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidine has a molecular weight of 307.41 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]sulfanylpiperidine is sourced from PubChem (CID 142009434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).