2-(1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl)propane-2-thiol

C10H21N3S — CID 138669249

IUPAC2-(1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl)propane-2-thiol
SMILESCC(C)(S)N1CCN2CCNCC2C1
InChIInChI=1S/C10H21N3S/c1-10(2,14)13-6-5-12-4-3-11-7-9(12)8-13/h9,11,14H,3-8H2,1-2H3
InChIKeyCGTDAGRFVLZSLY-UHFFFAOYSA-N
MW215.37 g/mol
LogP0.24
Rot. Bonds1

About 2-(1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl)propane-2-thiol

2-(1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl)propane-2-thiol (PubChem CID 138669249) has the molecular formula C10H21N3S and a molecular weight of 215.37 g/mol. Its IUPAC name is 2-(1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl)propane-2-thiol.

Molecular Properties

Compound Name2-(1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl)propane-2-thiol
PubChem CID138669249
Molecular FormulaC10H21N3S
Molecular Weight215.37 g/mol
Exact Mass215.15
IUPAC Name2-(1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl)propane-2-thiol
SMILESCC(C)(S)N1CCN2CCNCC2C1
InChIInChI=1S/C10H21N3S/c1-10(2,14)13-6-5-12-4-3-11-7-9(12)8-13/h9,11,14H,3-8H2,1-2H3
InChIKeyCGTDAGRFVLZSLY-UHFFFAOYSA-N
XLogP0.24
TPSA18.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.37
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl)propane-2-thiol?
The IUPAC name of 2-(1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl)propane-2-thiol (CID 138669249) is 2-(1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl)propane-2-thiol.
What is the SMILES notation for 2-(1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl)propane-2-thiol?
The canonical SMILES for 2-(1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl)propane-2-thiol is CC(C)(S)N1CCN2CCNCC2C1.
What is the InChIKey of 2-(1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl)propane-2-thiol?
The InChIKey is CGTDAGRFVLZSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3S/c1-10(2,14)13-6-5-12-4-3-11-7-9(12)8-13/h9,11,14H,3-8H2,1-2H3.
What are the key properties of 2-(1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl)propane-2-thiol?
2-(1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl)propane-2-thiol has a molecular weight of 215.37 g/mol, XLogP of 0.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl)propane-2-thiol is sourced from PubChem (CID 138669249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).