4-cyclohexa-2,5-dien-1-yl-1-ethylsulfonylpiperidine

C13H21NO2S — CID 174503531

IUPAC4-cyclohexa-2,5-dien-1-yl-1-ethylsulfonylpiperidine
SMILESCCS(=O)(=O)N1CCC(C2C=CCC=C2)CC1
InChIInChI=1S/C13H21NO2S/c1-2-17(15,16)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h4-7,12-13H,2-3,8-11H2,1H3
InChIKeyWRSQZKLFQUCQMO-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.18
Rot. Bonds3

About 4-cyclohexa-2,5-dien-1-yl-1-ethylsulfonylpiperidine

4-cyclohexa-2,5-dien-1-yl-1-ethylsulfonylpiperidine (PubChem CID 174503531) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 4-cyclohexa-2,5-dien-1-yl-1-ethylsulfonylpiperidine.

Molecular Properties

Compound Name4-cyclohexa-2,5-dien-1-yl-1-ethylsulfonylpiperidine
PubChem CID174503531
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name4-cyclohexa-2,5-dien-1-yl-1-ethylsulfonylpiperidine
SMILESCCS(=O)(=O)N1CCC(C2C=CCC=C2)CC1
InChIInChI=1S/C13H21NO2S/c1-2-17(15,16)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h4-7,12-13H,2-3,8-11H2,1H3
InChIKeyWRSQZKLFQUCQMO-UHFFFAOYSA-N
XLogP2.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
(1R,5R)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene
CID 58414536
1-Cyclopropylsulfonyl-4-ethenylpiperidine
CID 59235701
2-(2-Methylpropyl)-3,4,4a,8a-tetrahydro-1lambda4,2-benzothiazine 1-oxide
CID 70336666
1-ethylsulfonyl-6-propan-2-yl-3,4,6,7-tetrahydro-2H-quinoline
CID 70820955
3-Ethenyl-1-ethylsulfonylpiperidine
CID 88972829
4-Cyclohexa-2,5-dien-1-yl-1-propylsulfonylpiperidine
CID 90750988
1-Cyclohexa-1,3-dien-1-ylsulfonyl-4-methylpiperidine
CID 91085982
1-(4-Methylcyclohexa-2,5-dien-1-yl)sulfonylpiperidine
CID 91611076
4-Cyclohexa-2,5-dien-1-yl-1-(2-methylsulfonylethyl)piperidine
CID 123331941
1-(4-Ethyl-3-methylcyclohexa-1,5-dien-1-yl)sulfonylpiperidine
CID 123402128

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-2,5-dien-1-yl-1-ethylsulfonylpiperidine?
The IUPAC name of 4-cyclohexa-2,5-dien-1-yl-1-ethylsulfonylpiperidine (CID 174503531) is 4-cyclohexa-2,5-dien-1-yl-1-ethylsulfonylpiperidine.
What is the SMILES notation for 4-cyclohexa-2,5-dien-1-yl-1-ethylsulfonylpiperidine?
The canonical SMILES for 4-cyclohexa-2,5-dien-1-yl-1-ethylsulfonylpiperidine is CCS(=O)(=O)N1CCC(C2C=CCC=C2)CC1.
What is the InChIKey of 4-cyclohexa-2,5-dien-1-yl-1-ethylsulfonylpiperidine?
The InChIKey is WRSQZKLFQUCQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-2-17(15,16)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h4-7,12-13H,2-3,8-11H2,1H3.
What are the key properties of 4-cyclohexa-2,5-dien-1-yl-1-ethylsulfonylpiperidine?
4-cyclohexa-2,5-dien-1-yl-1-ethylsulfonylpiperidine has a molecular weight of 255.38 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-2,5-dien-1-yl-1-ethylsulfonylpiperidine is sourced from PubChem (CID 174503531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).