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

C14H23NO2S — CID 90750988

IUPAC4-cyclohexa-2,5-dien-1-yl-1-propylsulfonylpiperidine
SMILESCCCS(=O)(=O)N1CCC(C2C=CCC=C2)CC1
InChIInChI=1S/C14H23NO2S/c1-2-12-18(16,17)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h4-7,13-14H,2-3,8-12H2,1H3
InChIKeyAJFBUMBEUXLNQX-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.57
Rot. Bonds4

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

4-cyclohexa-2,5-dien-1-yl-1-propylsulfonylpiperidine (PubChem CID 90750988) 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-propylsulfonylpiperidine.

Molecular Properties

Compound Name4-cyclohexa-2,5-dien-1-yl-1-propylsulfonylpiperidine
PubChem CID90750988
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name4-cyclohexa-2,5-dien-1-yl-1-propylsulfonylpiperidine
SMILESCCCS(=O)(=O)N1CCC(C2C=CCC=C2)CC1
InChIInChI=1S/C14H23NO2S/c1-2-12-18(16,17)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h4-7,13-14H,2-3,8-12H2,1H3
InChIKeyAJFBUMBEUXLNQX-UHFFFAOYSA-N
XLogP2.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.57
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
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
4-Ethenyl-1-ethylsulfonylpiperidine
CID 131105985

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-2,5-dien-1-yl-1-propylsulfonylpiperidine?
The IUPAC name of 4-cyclohexa-2,5-dien-1-yl-1-propylsulfonylpiperidine (CID 90750988) is 4-cyclohexa-2,5-dien-1-yl-1-propylsulfonylpiperidine.
What is the SMILES notation for 4-cyclohexa-2,5-dien-1-yl-1-propylsulfonylpiperidine?
The canonical SMILES for 4-cyclohexa-2,5-dien-1-yl-1-propylsulfonylpiperidine is CCCS(=O)(=O)N1CCC(C2C=CCC=C2)CC1.
What is the InChIKey of 4-cyclohexa-2,5-dien-1-yl-1-propylsulfonylpiperidine?
The InChIKey is AJFBUMBEUXLNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-2-12-18(16,17)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h4-7,13-14H,2-3,8-12H2,1H3.
What are the key properties of 4-cyclohexa-2,5-dien-1-yl-1-propylsulfonylpiperidine?
4-cyclohexa-2,5-dien-1-yl-1-propylsulfonylpiperidine has a molecular weight of 269.41 g/mol, XLogP of 2.57, 4 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-propylsulfonylpiperidine is sourced from PubChem (CID 90750988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).