1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine

C13H16F3NO2S2 — CID 18723007

IUPAC1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine
SMILESCS(=O)(=O)N1CCC(Sc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C13H16F3NO2S2/c1-21(18,19)17-8-6-12(7-9-17)20-11-4-2-10(3-5-11)13(14,15)16/h2-5,12H,6-9H2,1H3
InChIKeyKRFIRNCRFWNTTL-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.22
Rot. Bonds3

About 1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine

1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine (PubChem CID 18723007) has the molecular formula C13H16F3NO2S2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine.

Molecular Properties

Compound Name1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine
PubChem CID18723007
Molecular FormulaC13H16F3NO2S2
Molecular Weight339.40 g/mol
Exact Mass339.06
IUPAC Name1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine
SMILESCS(=O)(=O)N1CCC(Sc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C13H16F3NO2S2/c1-21(18,19)17-8-6-12(7-9-17)20-11-4-2-10(3-5-11)13(14,15)16/h2-5,12H,6-9H2,1H3
InChIKeyKRFIRNCRFWNTTL-UHFFFAOYSA-N
XLogP3.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine?
The IUPAC name of 1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine (CID 18723007) is 1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine.
What is the SMILES notation for 1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine?
The canonical SMILES for 1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine is CS(=O)(=O)N1CCC(Sc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine?
The InChIKey is KRFIRNCRFWNTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S2/c1-21(18,19)17-8-6-12(7-9-17)20-11-4-2-10(3-5-11)13(14,15)16/h2-5,12H,6-9H2,1H3.
What are the key properties of 1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine?
1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine has a molecular weight of 339.40 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]sulfanylpiperidine is sourced from PubChem (CID 18723007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).