1-(4-methylcyclohexa-2,5-dien-1-yl)sulfonylpiperidine

C12H19NO2S — CID 91611076

IUPAC1-(4-methylcyclohexa-2,5-dien-1-yl)sulfonylpiperidine
SMILESCC1C=CC(S(=O)(=O)N2CCCCC2)C=C1
InChIInChI=1S/C12H19NO2S/c1-11-5-7-12(8-6-11)16(14,15)13-9-3-2-4-10-13/h5-8,11-12H,2-4,9-10H2,1H3
InChIKeyDRIIIOJBHJSRHF-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.93
Rot. Bonds2

About 1-(4-methylcyclohexa-2,5-dien-1-yl)sulfonylpiperidine

1-(4-methylcyclohexa-2,5-dien-1-yl)sulfonylpiperidine (PubChem CID 91611076) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 1-(4-methylcyclohexa-2,5-dien-1-yl)sulfonylpiperidine.

Molecular Properties

Compound Name1-(4-methylcyclohexa-2,5-dien-1-yl)sulfonylpiperidine
PubChem CID91611076
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name1-(4-methylcyclohexa-2,5-dien-1-yl)sulfonylpiperidine
SMILESCC1C=CC(S(=O)(=O)N2CCCCC2)C=C1
InChIInChI=1S/C12H19NO2S/c1-11-5-7-12(8-6-11)16(14,15)13-9-3-2-4-10-13/h5-8,11-12H,2-4,9-10H2,1H3
InChIKeyDRIIIOJBHJSRHF-UHFFFAOYSA-N
XLogP1.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.93
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
4-Ethylidene-1-methylsulfonylpiperidine
CID 57602837
But-3-ene-1-sulfonate;1-ethyl-1-methylpiperidin-1-ium
CID 88537047
But-3-ene-1-sulfonate;1,1-dimethylpiperidin-1-ium
CID 88537533
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
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
1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridine
CID 127000661
4-Ethenyl-1-ethylsulfonylpiperidine
CID 131105985

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylcyclohexa-2,5-dien-1-yl)sulfonylpiperidine?
The IUPAC name of 1-(4-methylcyclohexa-2,5-dien-1-yl)sulfonylpiperidine (CID 91611076) is 1-(4-methylcyclohexa-2,5-dien-1-yl)sulfonylpiperidine.
What is the SMILES notation for 1-(4-methylcyclohexa-2,5-dien-1-yl)sulfonylpiperidine?
The canonical SMILES for 1-(4-methylcyclohexa-2,5-dien-1-yl)sulfonylpiperidine is CC1C=CC(S(=O)(=O)N2CCCCC2)C=C1.
What is the InChIKey of 1-(4-methylcyclohexa-2,5-dien-1-yl)sulfonylpiperidine?
The InChIKey is DRIIIOJBHJSRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-11-5-7-12(8-6-11)16(14,15)13-9-3-2-4-10-13/h5-8,11-12H,2-4,9-10H2,1H3.
What are the key properties of 1-(4-methylcyclohexa-2,5-dien-1-yl)sulfonylpiperidine?
1-(4-methylcyclohexa-2,5-dien-1-yl)sulfonylpiperidine has a molecular weight of 241.36 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohexa-2,5-dien-1-yl)sulfonylpiperidine is sourced from PubChem (CID 91611076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).