4-methylsulfanyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carbonitrile

C11H17F3N2O2S2 — CID 83058632

IUPAC4-methylsulfanyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carbonitrile
SMILESCSC1(C#N)CCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O2S2/c1-19-10(9-15)4-6-16(7-5-10)20(17,18)8-2-3-11(12,13)14/h2-8H2,1H3
InChIKeyYUXCKMUHQVCJFM-UHFFFAOYSA-N
MW330.40 g/mol
LogP2.38
Rot. Bonds5

About 4-methylsulfanyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carbonitrile

4-methylsulfanyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carbonitrile (PubChem CID 83058632) has the molecular formula C11H17F3N2O2S2 and a molecular weight of 330.40 g/mol. Its IUPAC name is 4-methylsulfanyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-methylsulfanyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carbonitrile
PubChem CID83058632
Molecular FormulaC11H17F3N2O2S2
Molecular Weight330.40 g/mol
Exact Mass330.07
IUPAC Name4-methylsulfanyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carbonitrile
SMILESCSC1(C#N)CCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O2S2/c1-19-10(9-15)4-6-16(7-5-10)20(17,18)8-2-3-11(12,13)14/h2-8H2,1H3
InChIKeyYUXCKMUHQVCJFM-UHFFFAOYSA-N
XLogP2.38
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carbonitrile?
The IUPAC name of 4-methylsulfanyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carbonitrile (CID 83058632) is 4-methylsulfanyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carbonitrile.
What is the SMILES notation for 4-methylsulfanyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carbonitrile?
The canonical SMILES for 4-methylsulfanyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carbonitrile is CSC1(C#N)CCN(S(=O)(=O)CCCC(F)(F)F)CC1.
What is the InChIKey of 4-methylsulfanyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carbonitrile?
The InChIKey is YUXCKMUHQVCJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O2S2/c1-19-10(9-15)4-6-16(7-5-10)20(17,18)8-2-3-11(12,13)14/h2-8H2,1H3.
What are the key properties of 4-methylsulfanyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carbonitrile?
4-methylsulfanyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carbonitrile has a molecular weight of 330.40 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carbonitrile is sourced from PubChem (CID 83058632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).