3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thiomorpholine

C12H22N2S — CID 106314992

IUPAC3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thiomorpholine
SMILESCC1=CCCN(CCC2CSCCN2)C1
InChIInChI=1S/C12H22N2S/c1-11-3-2-6-14(9-11)7-4-12-10-15-8-5-13-12/h3,12-13H,2,4-10H2,1H3
InChIKeySXJGDEKBJMEILI-UHFFFAOYSA-N
MW226.39 g/mol
LogP1.73
Rot. Bonds3

About 3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thiomorpholine

3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thiomorpholine (PubChem CID 106314992) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thiomorpholine.

Molecular Properties

Compound Name3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thiomorpholine
PubChem CID106314992
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thiomorpholine
SMILESCC1=CCCN(CCC2CSCCN2)C1
InChIInChI=1S/C12H22N2S/c1-11-3-2-6-14(9-11)7-4-12-10-15-8-5-13-12/h3,12-13H,2,4-10H2,1H3
InChIKeySXJGDEKBJMEILI-UHFFFAOYSA-N
XLogP1.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thiomorpholine?
The IUPAC name of 3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thiomorpholine (CID 106314992) is 3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thiomorpholine.
What is the SMILES notation for 3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thiomorpholine?
The canonical SMILES for 3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thiomorpholine is CC1=CCCN(CCC2CSCCN2)C1.
What is the InChIKey of 3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thiomorpholine?
The InChIKey is SXJGDEKBJMEILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-11-3-2-6-14(9-11)7-4-12-10-15-8-5-13-12/h3,12-13H,2,4-10H2,1H3.
What are the key properties of 3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thiomorpholine?
3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thiomorpholine has a molecular weight of 226.39 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thiomorpholine is sourced from PubChem (CID 106314992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).