5,5-dimethyl-3-piperidin-1-ylcyclohex-2-ene-1-thione

C13H21NS — CID 3104853

IUPAC5,5-dimethyl-3-piperidin-1-ylcyclohex-2-ene-1-thione
SMILESCC1(C)CC(=S)C=C(N2CCCCC2)C1
InChIInChI=1S/C13H21NS/c1-13(2)9-11(8-12(15)10-13)14-6-4-3-5-7-14/h8H,3-7,9-10H2,1-2H3
InChIKeyFIUUQJPMDQRZAJ-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.55
Rot. Bonds1

About 5,5-dimethyl-3-piperidin-1-ylcyclohex-2-ene-1-thione

5,5-dimethyl-3-piperidin-1-ylcyclohex-2-ene-1-thione (PubChem CID 3104853) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 5,5-dimethyl-3-piperidin-1-ylcyclohex-2-ene-1-thione.

Molecular Properties

Compound Name5,5-dimethyl-3-piperidin-1-ylcyclohex-2-ene-1-thione
PubChem CID3104853
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name5,5-dimethyl-3-piperidin-1-ylcyclohex-2-ene-1-thione
SMILESCC1(C)CC(=S)C=C(N2CCCCC2)C1
InChIInChI=1S/C13H21NS/c1-13(2)9-11(8-12(15)10-13)14-6-4-3-5-7-14/h8H,3-7,9-10H2,1-2H3
InChIKeyFIUUQJPMDQRZAJ-UHFFFAOYSA-N
XLogP3.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-piperidin-1-ylcyclohex-2-ene-1-thione?
The IUPAC name of 5,5-dimethyl-3-piperidin-1-ylcyclohex-2-ene-1-thione (CID 3104853) is 5,5-dimethyl-3-piperidin-1-ylcyclohex-2-ene-1-thione.
What is the SMILES notation for 5,5-dimethyl-3-piperidin-1-ylcyclohex-2-ene-1-thione?
The canonical SMILES for 5,5-dimethyl-3-piperidin-1-ylcyclohex-2-ene-1-thione is CC1(C)CC(=S)C=C(N2CCCCC2)C1.
What is the InChIKey of 5,5-dimethyl-3-piperidin-1-ylcyclohex-2-ene-1-thione?
The InChIKey is FIUUQJPMDQRZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-13(2)9-11(8-12(15)10-13)14-6-4-3-5-7-14/h8H,3-7,9-10H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-piperidin-1-ylcyclohex-2-ene-1-thione?
5,5-dimethyl-3-piperidin-1-ylcyclohex-2-ene-1-thione has a molecular weight of 223.38 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-piperidin-1-ylcyclohex-2-ene-1-thione is sourced from PubChem (CID 3104853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).