2-(4-methylsulfonylcyclohexyl)-6-[(E)-2-(thiolan-2-yl)ethenyl]piperazine

C17H30N2O2S2 — CID 166020113

IUPAC2-(4-methylsulfonylcyclohexyl)-6-[(E)-2-(thiolan-2-yl)ethenyl]piperazine
SMILESCS(=O)(=O)C1CCC(C2CNCC(/C=C/C3CCCS3)N2)CC1
InChIInChI=1S/C17H30N2O2S2/c1-23(20,21)16-8-4-13(5-9-16)17-12-18-11-14(19-17)6-7-15-3-2-10-22-15/h6-7,13-19H,2-5,8-12H2,1H3/b7-6+
InChIKeyIAFLBGNXGDGWTD-VOTSOKGWSA-N
MW358.57 g/mol
LogP1.97
Rot. Bonds4

About 2-(4-methylsulfonylcyclohexyl)-6-[(E)-2-(thiolan-2-yl)ethenyl]piperazine

2-(4-methylsulfonylcyclohexyl)-6-[(E)-2-(thiolan-2-yl)ethenyl]piperazine (PubChem CID 166020113) has the molecular formula C17H30N2O2S2 and a molecular weight of 358.57 g/mol. Its IUPAC name is 2-(4-methylsulfonylcyclohexyl)-6-[(E)-2-(thiolan-2-yl)ethenyl]piperazine.

Molecular Properties

Compound Name2-(4-methylsulfonylcyclohexyl)-6-[(E)-2-(thiolan-2-yl)ethenyl]piperazine
PubChem CID166020113
Molecular FormulaC17H30N2O2S2
Molecular Weight358.57 g/mol
Exact Mass358.17
IUPAC Name2-(4-methylsulfonylcyclohexyl)-6-[(E)-2-(thiolan-2-yl)ethenyl]piperazine
SMILESCS(=O)(=O)C1CCC(C2CNCC(/C=C/C3CCCS3)N2)CC1
InChIInChI=1S/C17H30N2O2S2/c1-23(20,21)16-8-4-13(5-9-16)17-12-18-11-14(19-17)6-7-15-3-2-10-22-15/h6-7,13-19H,2-5,8-12H2,1H3/b7-6+
InChIKeyIAFLBGNXGDGWTD-VOTSOKGWSA-N
XLogP1.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.57
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-cyclopent-3-en-1-yl-4-(4-methylsulfonylcyclohexyl)piperidin-3-amine
CID 152914093
2-Cyclopent-2-en-1-yl-4-[4-(methylsulfonylmethyl)piperidin-1-yl]piperidin-3-amine
CID 156281018
2-(4-methylsulfonylcyclohexyl)-6-[(Z)-2-(thiolan-2-yl)ethenyl]piperidine
CID 166020141
2-(4-methylsulfonylcyclohexyl)-6-[(Z)-2-(thiolan-2-yl)ethenyl]piperazine
CID 166020174
3-(5-Cyclohexyl-2-methylpiperazin-1-yl)-2,3-dihydrothiophene 1,1-dioxide
CID 65722817
3-(3-Cyclohexylpiperazin-1-yl)-2,3-dihydrothiophene 1,1-dioxide
CID 65723988
3-(5-Cyclohexyl-2-ethylpiperazin-1-yl)-2,3-dihydrothiophene 1,1-dioxide
CID 65724775
3-(3-Propan-2-yl-1,4-diazaspiro[5.5]undecan-4-yl)-2,3-dihydrothiophene 1,1-dioxide
CID 65725364

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylcyclohexyl)-6-[(E)-2-(thiolan-2-yl)ethenyl]piperazine?
The IUPAC name of 2-(4-methylsulfonylcyclohexyl)-6-[(E)-2-(thiolan-2-yl)ethenyl]piperazine (CID 166020113) is 2-(4-methylsulfonylcyclohexyl)-6-[(E)-2-(thiolan-2-yl)ethenyl]piperazine.
What is the SMILES notation for 2-(4-methylsulfonylcyclohexyl)-6-[(E)-2-(thiolan-2-yl)ethenyl]piperazine?
The canonical SMILES for 2-(4-methylsulfonylcyclohexyl)-6-[(E)-2-(thiolan-2-yl)ethenyl]piperazine is CS(=O)(=O)C1CCC(C2CNCC(/C=C/C3CCCS3)N2)CC1.
What is the InChIKey of 2-(4-methylsulfonylcyclohexyl)-6-[(E)-2-(thiolan-2-yl)ethenyl]piperazine?
The InChIKey is IAFLBGNXGDGWTD-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H30N2O2S2/c1-23(20,21)16-8-4-13(5-9-16)17-12-18-11-14(19-17)6-7-15-3-2-10-22-15/h6-7,13-19H,2-5,8-12H2,1H3/b7-6+.
What are the key properties of 2-(4-methylsulfonylcyclohexyl)-6-[(E)-2-(thiolan-2-yl)ethenyl]piperazine?
2-(4-methylsulfonylcyclohexyl)-6-[(E)-2-(thiolan-2-yl)ethenyl]piperazine has a molecular weight of 358.57 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylcyclohexyl)-6-[(E)-2-(thiolan-2-yl)ethenyl]piperazine is sourced from PubChem (CID 166020113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).