2-(4-methylsulfonylcyclohexyl)-6-[(Z)-2-(thiolan-2-yl)ethenyl]piperidine

C18H31NO2S2 — CID 166020141

IUPAC2-(4-methylsulfonylcyclohexyl)-6-[(Z)-2-(thiolan-2-yl)ethenyl]piperidine
SMILESCS(=O)(=O)C1CCC(C2CCCC(/C=C\C3CCCS3)N2)CC1
InChIInChI=1S/C18H31NO2S2/c1-23(20,21)17-11-7-14(8-12-17)18-6-2-4-15(19-18)9-10-16-5-3-13-22-16/h9-10,14-19H,2-8,11-13H2,1H3/b10-9-
InChIKeySQWJLDKLGNXXOA-KTKRTIGZSA-N
MW357.59 g/mol
LogP3.55
Rot. Bonds4

About 2-(4-methylsulfonylcyclohexyl)-6-[(Z)-2-(thiolan-2-yl)ethenyl]piperidine

2-(4-methylsulfonylcyclohexyl)-6-[(Z)-2-(thiolan-2-yl)ethenyl]piperidine (PubChem CID 166020141) has the molecular formula C18H31NO2S2 and a molecular weight of 357.59 g/mol. Its IUPAC name is 2-(4-methylsulfonylcyclohexyl)-6-[(Z)-2-(thiolan-2-yl)ethenyl]piperidine.

Molecular Properties

Compound Name2-(4-methylsulfonylcyclohexyl)-6-[(Z)-2-(thiolan-2-yl)ethenyl]piperidine
PubChem CID166020141
Molecular FormulaC18H31NO2S2
Molecular Weight357.59 g/mol
Exact Mass357.18
IUPAC Name2-(4-methylsulfonylcyclohexyl)-6-[(Z)-2-(thiolan-2-yl)ethenyl]piperidine
SMILESCS(=O)(=O)C1CCC(C2CCCC(/C=C\C3CCCS3)N2)CC1
InChIInChI=1S/C18H31NO2S2/c1-23(20,21)17-11-7-14(8-12-17)18-6-2-4-15(19-18)9-10-16-5-3-13-22-16/h9-10,14-19H,2-8,11-13H2,1H3/b10-9-
InChIKeySQWJLDKLGNXXOA-KTKRTIGZSA-N
XLogP3.55
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.59
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-methylsulfonylcyclohexyl)-6-[(E)-2-(oxolan-3-yl)ethenyl]piperidine
CID 156650294
2-(4-methylsulfonylcyclohexyl)-6-[(E)-2-(thiolan-2-yl)ethenyl]piperazine
CID 166020113
2-(4-methylsulfonylcyclohexyl)-6-[(Z)-2-(oxolan-3-yl)ethenyl]piperidine
CID 166020168
2-(4-methylsulfonylcyclohexyl)-6-[(Z)-2-(thiolan-2-yl)ethenyl]piperazine
CID 166020174
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,1-dioxothian-4-amine
CID 43778644
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,1-dioxothian-3-amine
CID 63924297
1-(cyclohexen-1-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
CID 64903912
N-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 64903913
N-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 64903914
1-(cyclopenten-1-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
CID 64904121
N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 64904122

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylcyclohexyl)-6-[(Z)-2-(thiolan-2-yl)ethenyl]piperidine?
The IUPAC name of 2-(4-methylsulfonylcyclohexyl)-6-[(Z)-2-(thiolan-2-yl)ethenyl]piperidine (CID 166020141) is 2-(4-methylsulfonylcyclohexyl)-6-[(Z)-2-(thiolan-2-yl)ethenyl]piperidine.
What is the SMILES notation for 2-(4-methylsulfonylcyclohexyl)-6-[(Z)-2-(thiolan-2-yl)ethenyl]piperidine?
The canonical SMILES for 2-(4-methylsulfonylcyclohexyl)-6-[(Z)-2-(thiolan-2-yl)ethenyl]piperidine is CS(=O)(=O)C1CCC(C2CCCC(/C=C\C3CCCS3)N2)CC1.
What is the InChIKey of 2-(4-methylsulfonylcyclohexyl)-6-[(Z)-2-(thiolan-2-yl)ethenyl]piperidine?
The InChIKey is SQWJLDKLGNXXOA-KTKRTIGZSA-N. The full InChI is InChI=1S/C18H31NO2S2/c1-23(20,21)17-11-7-14(8-12-17)18-6-2-4-15(19-18)9-10-16-5-3-13-22-16/h9-10,14-19H,2-8,11-13H2,1H3/b10-9-.
What are the key properties of 2-(4-methylsulfonylcyclohexyl)-6-[(Z)-2-(thiolan-2-yl)ethenyl]piperidine?
2-(4-methylsulfonylcyclohexyl)-6-[(Z)-2-(thiolan-2-yl)ethenyl]piperidine has a molecular weight of 357.59 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylcyclohexyl)-6-[(Z)-2-(thiolan-2-yl)ethenyl]piperidine is sourced from PubChem (CID 166020141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).