4-benzylidene-1-methylsulfonylpiperidine

C13H17NO2S — CID 71977085

IUPAC4-benzylidene-1-methylsulfonylpiperidine
SMILESCS(=O)(=O)N1CCC(=Cc2ccccc2)CC1
InChIInChI=1S/C13H17NO2S/c1-17(15,16)14-9-7-13(8-10-14)11-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
InChIKeyIPCGQFRTPLVOQA-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.13
Rot. Bonds2

About 4-benzylidene-1-methylsulfonylpiperidine

4-benzylidene-1-methylsulfonylpiperidine (PubChem CID 71977085) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 4-benzylidene-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name4-benzylidene-1-methylsulfonylpiperidine
PubChem CID71977085
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name4-benzylidene-1-methylsulfonylpiperidine
SMILESCS(=O)(=O)N1CCC(=Cc2ccccc2)CC1
InChIInChI=1S/C13H17NO2S/c1-17(15,16)14-9-7-13(8-10-14)11-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
InChIKeyIPCGQFRTPLVOQA-UHFFFAOYSA-N
XLogP2.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-benzylidene-1-methylsulfonylpiperidine?
The IUPAC name of 4-benzylidene-1-methylsulfonylpiperidine (CID 71977085) is 4-benzylidene-1-methylsulfonylpiperidine.
What is the SMILES notation for 4-benzylidene-1-methylsulfonylpiperidine?
The canonical SMILES for 4-benzylidene-1-methylsulfonylpiperidine is CS(=O)(=O)N1CCC(=Cc2ccccc2)CC1.
What is the InChIKey of 4-benzylidene-1-methylsulfonylpiperidine?
The InChIKey is IPCGQFRTPLVOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-17(15,16)14-9-7-13(8-10-14)11-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3.
What are the key properties of 4-benzylidene-1-methylsulfonylpiperidine?
4-benzylidene-1-methylsulfonylpiperidine has a molecular weight of 251.35 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylidene-1-methylsulfonylpiperidine is sourced from PubChem (CID 71977085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).