1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethylsulfonylpiperazine

C13H24N2O2S — CID 719607

IUPAC1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethylsulfonylpiperazine
SMILESCCS(=O)(=O)N1CCN(C[C@@H]2CC=CCC2)CC1
InChIInChI=1S/C13H24N2O2S/c1-2-18(16,17)15-10-8-14(9-11-15)12-13-6-4-3-5-7-13/h3-4,13H,2,5-12H2,1H3/t13-/m1/s1
InChIKeyPOBOSHPECWVQDW-CYBMUJFWSA-N
MW272.41 g/mol
LogP1.31
Rot. Bonds4

About 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethylsulfonylpiperazine

1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethylsulfonylpiperazine (PubChem CID 719607) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethylsulfonylpiperazine.

Molecular Properties

Compound Name1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethylsulfonylpiperazine
PubChem CID719607
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethylsulfonylpiperazine
SMILESCCS(=O)(=O)N1CCN(C[C@@H]2CC=CCC2)CC1
InChIInChI=1S/C13H24N2O2S/c1-2-18(16,17)15-10-8-14(9-11-15)12-13-6-4-3-5-7-13/h3-4,13H,2,5-12H2,1H3/t13-/m1/s1
InChIKeyPOBOSHPECWVQDW-CYBMUJFWSA-N
XLogP1.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.31
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-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(ethylsulfonyl)piperazine
CID 2900938
1-(Cyclohex-3-en-1-ylmethyl)-4-ethylsulfonylpiperazine
CID 2900166
1-(5-Bicyclo[2.2.1]hept-2-enylmethyl)-4-methylsulfonylpiperazine
CID 652057
1-(Cyclohex-3-en-1-ylmethyl)-4-propylsulfonylpiperazine
CID 2902251
1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-(propylsulfonyl)piperazine
CID 2902570
2-methyl-6a,9,10,10a,11,11a-hexahydro-1H-pyrazino[1,2-b][1,2]benzothiazine 6,6-dioxide
CID 69557153
4-Cyclohexa-2,5-dien-1-yl-1-propylsulfonylpiperidine
CID 90750988
1-(4-Methylcyclohexa-2,5-dien-1-yl)sulfonylpiperidine
CID 91611076
4-Cyclohexa-2,5-dien-1-yl-1-(2-methylsulfonylethyl)piperidine
CID 123331941
4-Cyclohexa-2,5-dien-1-yl-1-ethylsulfonylpiperidine
CID 174503531
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylsulfonylpiperazine
CID 719606
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-ethylsulfonylpiperazine
CID 719609

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethylsulfonylpiperazine?
The IUPAC name of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethylsulfonylpiperazine (CID 719607) is 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethylsulfonylpiperazine.
What is the SMILES notation for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethylsulfonylpiperazine?
The canonical SMILES for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethylsulfonylpiperazine is CCS(=O)(=O)N1CCN(C[C@@H]2CC=CCC2)CC1.
What is the InChIKey of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethylsulfonylpiperazine?
The InChIKey is POBOSHPECWVQDW-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-2-18(16,17)15-10-8-14(9-11-15)12-13-6-4-3-5-7-13/h3-4,13H,2,5-12H2,1H3/t13-/m1/s1.
What are the key properties of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethylsulfonylpiperazine?
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethylsulfonylpiperazine has a molecular weight of 272.41 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-ethylsulfonylpiperazine is sourced from PubChem (CID 719607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).