7-ethylsulfanyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline

C14H20N2S — CID 134152924

IUPAC7-ethylsulfanyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
SMILESCCSc1cccc2c1CCC1CNCCN21
InChIInChI=1S/C14H20N2S/c1-2-17-14-5-3-4-13-12(14)7-6-11-10-15-8-9-16(11)13/h3-5,11,15H,2,6-10H2,1H3
InChIKeyBMCLYYRLEQNDLP-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.52
Rot. Bonds2

About 7-ethylsulfanyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline

7-ethylsulfanyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline (PubChem CID 134152924) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 7-ethylsulfanyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline.

Molecular Properties

Compound Name7-ethylsulfanyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
PubChem CID134152924
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name7-ethylsulfanyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
SMILESCCSc1cccc2c1CCC1CNCCN21
InChIInChI=1S/C14H20N2S/c1-2-17-14-5-3-4-13-12(14)7-6-11-10-15-8-9-16(11)13/h3-5,11,15H,2,6-10H2,1H3
InChIKeyBMCLYYRLEQNDLP-UHFFFAOYSA-N
XLogP2.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfanyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline?
The IUPAC name of 7-ethylsulfanyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline (CID 134152924) is 7-ethylsulfanyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline.
What is the SMILES notation for 7-ethylsulfanyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline?
The canonical SMILES for 7-ethylsulfanyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline is CCSc1cccc2c1CCC1CNCCN21.
What is the InChIKey of 7-ethylsulfanyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline?
The InChIKey is BMCLYYRLEQNDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-2-17-14-5-3-4-13-12(14)7-6-11-10-15-8-9-16(11)13/h3-5,11,15H,2,6-10H2,1H3.
What are the key properties of 7-ethylsulfanyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline?
7-ethylsulfanyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline has a molecular weight of 248.39 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfanyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline is sourced from PubChem (CID 134152924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).