4-cyclohexa-2,5-dien-1-yl-1-(2-methylsulfonylethyl)piperidine

C14H23NO2S — CID 123331941

IUPAC4-cyclohexa-2,5-dien-1-yl-1-(2-methylsulfonylethyl)piperidine
SMILESCS(=O)(=O)CCN1CCC(C2C=CCC=C2)CC1
InChIInChI=1S/C14H23NO2S/c1-18(16,17)12-11-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h3-6,13-14H,2,7-12H2,1H3
InChIKeyXOJGXICFMMLCCL-UHFFFAOYSA-N
MW269.41 g/mol
LogP1.88
Rot. Bonds4

About 4-cyclohexa-2,5-dien-1-yl-1-(2-methylsulfonylethyl)piperidine

4-cyclohexa-2,5-dien-1-yl-1-(2-methylsulfonylethyl)piperidine (PubChem CID 123331941) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 4-cyclohexa-2,5-dien-1-yl-1-(2-methylsulfonylethyl)piperidine.

Molecular Properties

Compound Name4-cyclohexa-2,5-dien-1-yl-1-(2-methylsulfonylethyl)piperidine
PubChem CID123331941
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name4-cyclohexa-2,5-dien-1-yl-1-(2-methylsulfonylethyl)piperidine
SMILESCS(=O)(=O)CCN1CCC(C2C=CCC=C2)CC1
InChIInChI=1S/C14H23NO2S/c1-18(16,17)12-11-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h3-6,13-14H,2,7-12H2,1H3
InChIKeyXOJGXICFMMLCCL-UHFFFAOYSA-N
XLogP1.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(Cyclohex-3-en-1-ylmethyl)-4-ethylsulfonylpiperazine
CID 2900166
1-(Cyclohex-3-en-1-ylmethyl)-4-propylsulfonylpiperazine
CID 2902251
N-[[(1S)-cyclohex-3-en-1-yl]methyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine
CID 97160256
4-(5-Methylsulfonylcyclohexa-1,3-dien-1-yl)-1-propylpiperidine
CID 70954592
1-Ethyl-4-(5-methylsulfonylcyclohexa-1,3-dien-1-yl)piperidine
CID 70954634
4-Cyclohexa-2,5-dien-1-yl-1-propylsulfonylpiperidine
CID 90750988
1-(4-Methylcyclohexa-2,5-dien-1-yl)sulfonylpiperidine
CID 91611076
1-(4-Ethyl-3-methylcyclohexa-1,5-dien-1-yl)sulfonylpiperidine
CID 123402128
4-(3-Methylsulfonylcyclohexa-2,4-dien-1-yl)piperidine
CID 126494263
4-[(3E)-3-methyl-4-methylsulfonylhexa-1,3,5-trien-2-yl]-1-propylpiperidine
CID 143151000
N,N-dimethyl-5-propan-2-ylsulfonyl-1,2,4a,7,8,8a-hexahydronaphthalen-1-amine
CID 155208585
4-[(Z,3S)-3,4-dimethylpent-1-enyl]sulfonyl-1-methylpiperidine
CID 172295848

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-2,5-dien-1-yl-1-(2-methylsulfonylethyl)piperidine?
The IUPAC name of 4-cyclohexa-2,5-dien-1-yl-1-(2-methylsulfonylethyl)piperidine (CID 123331941) is 4-cyclohexa-2,5-dien-1-yl-1-(2-methylsulfonylethyl)piperidine.
What is the SMILES notation for 4-cyclohexa-2,5-dien-1-yl-1-(2-methylsulfonylethyl)piperidine?
The canonical SMILES for 4-cyclohexa-2,5-dien-1-yl-1-(2-methylsulfonylethyl)piperidine is CS(=O)(=O)CCN1CCC(C2C=CCC=C2)CC1.
What is the InChIKey of 4-cyclohexa-2,5-dien-1-yl-1-(2-methylsulfonylethyl)piperidine?
The InChIKey is XOJGXICFMMLCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-18(16,17)12-11-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h3-6,13-14H,2,7-12H2,1H3.
What are the key properties of 4-cyclohexa-2,5-dien-1-yl-1-(2-methylsulfonylethyl)piperidine?
4-cyclohexa-2,5-dien-1-yl-1-(2-methylsulfonylethyl)piperidine has a molecular weight of 269.41 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-2,5-dien-1-yl-1-(2-methylsulfonylethyl)piperidine is sourced from PubChem (CID 123331941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).