4-(3-methylsulfonylcyclohexa-2,4-dien-1-yl)piperidine

C12H19NO2S — CID 126494263

IUPAC4-(3-methylsulfonylcyclohexa-2,4-dien-1-yl)piperidine
SMILESCS(=O)(=O)C1=CC(C2CCNCC2)CC=C1
InChIInChI=1S/C12H19NO2S/c1-16(14,15)12-4-2-3-11(9-12)10-5-7-13-8-6-10/h2,4,9-11,13H,3,5-8H2,1H3
InChIKeySSBSSICIMWOVLH-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.49
Rot. Bonds2

About 4-(3-methylsulfonylcyclohexa-2,4-dien-1-yl)piperidine

4-(3-methylsulfonylcyclohexa-2,4-dien-1-yl)piperidine (PubChem CID 126494263) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 4-(3-methylsulfonylcyclohexa-2,4-dien-1-yl)piperidine.

Molecular Properties

Compound Name4-(3-methylsulfonylcyclohexa-2,4-dien-1-yl)piperidine
PubChem CID126494263
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name4-(3-methylsulfonylcyclohexa-2,4-dien-1-yl)piperidine
SMILESCS(=O)(=O)C1=CC(C2CCNCC2)CC=C1
InChIInChI=1S/C12H19NO2S/c1-16(14,15)12-4-2-3-11(9-12)10-5-7-13-8-6-10/h2,4,9-11,13H,3,5-8H2,1H3
InChIKeySSBSSICIMWOVLH-UHFFFAOYSA-N
XLogP1.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylcyclohexa-2,4-dien-1-yl)piperidine?
The IUPAC name of 4-(3-methylsulfonylcyclohexa-2,4-dien-1-yl)piperidine (CID 126494263) is 4-(3-methylsulfonylcyclohexa-2,4-dien-1-yl)piperidine.
What is the SMILES notation for 4-(3-methylsulfonylcyclohexa-2,4-dien-1-yl)piperidine?
The canonical SMILES for 4-(3-methylsulfonylcyclohexa-2,4-dien-1-yl)piperidine is CS(=O)(=O)C1=CC(C2CCNCC2)CC=C1.
What is the InChIKey of 4-(3-methylsulfonylcyclohexa-2,4-dien-1-yl)piperidine?
The InChIKey is SSBSSICIMWOVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-16(14,15)12-4-2-3-11(9-12)10-5-7-13-8-6-10/h2,4,9-11,13H,3,5-8H2,1H3.
What are the key properties of 4-(3-methylsulfonylcyclohexa-2,4-dien-1-yl)piperidine?
4-(3-methylsulfonylcyclohexa-2,4-dien-1-yl)piperidine has a molecular weight of 241.36 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylcyclohexa-2,4-dien-1-yl)piperidine is sourced from PubChem (CID 126494263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).