2-methylsulfanyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine

C8H17N3S — CID 142537625

IUPAC2-methylsulfanyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine
SMILESCSN1CCN2CCNCC2C1
InChIInChI=1S/C8H17N3S/c1-12-11-5-4-10-3-2-9-6-8(10)7-11/h8-9H,2-7H2,1H3
InChIKeyBZVKBOOTXPIKNL-UHFFFAOYSA-N
MW187.31 g/mol
LogP-0.15
Rot. Bonds1

About 2-methylsulfanyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine

2-methylsulfanyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine (PubChem CID 142537625) has the molecular formula C8H17N3S and a molecular weight of 187.31 g/mol. Its IUPAC name is 2-methylsulfanyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine.

Molecular Properties

Compound Name2-methylsulfanyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine
PubChem CID142537625
Molecular FormulaC8H17N3S
Molecular Weight187.31 g/mol
Exact Mass187.11
IUPAC Name2-methylsulfanyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine
SMILESCSN1CCN2CCNCC2C1
InChIInChI=1S/C8H17N3S/c1-12-11-5-4-10-3-2-9-6-8(10)7-11/h8-9H,2-7H2,1H3
InChIKeyBZVKBOOTXPIKNL-UHFFFAOYSA-N
XLogP-0.15
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine;dihydrochloride
CID 155822363
2-methylsulfanyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 123849326
2-(1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl)propane-2-thiol
CID 138669249
(9aS)-8-ethyl-2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine
CID 142537841
1-cyclopropyl-4-methylsulfanylpiperazine
CID 118352415
1,2,3,4,6,7,8,9,10,10a-decahydropyrazino[1,2-a][1,4]diazepine
CID 83670813
1,2,3,5,6,7,8,8a-octahydroimidazo[1,5-a]pyrazine
CID 22562213
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CID 167201923
1-(azetidin-3-yl)-4-methylpiperazine
CID 20659800
(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine;methanol
CID 142143795
(8aR)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine;hydrochloride
CID 71607215
ethane;7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
CID 144967260

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine?
The IUPAC name of 2-methylsulfanyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine (CID 142537625) is 2-methylsulfanyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine.
What is the SMILES notation for 2-methylsulfanyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine?
The canonical SMILES for 2-methylsulfanyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine is CSN1CCN2CCNCC2C1.
What is the InChIKey of 2-methylsulfanyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine?
The InChIKey is BZVKBOOTXPIKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3S/c1-12-11-5-4-10-3-2-9-6-8(10)7-11/h8-9H,2-7H2,1H3.
What are the key properties of 2-methylsulfanyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine?
2-methylsulfanyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine has a molecular weight of 187.31 g/mol, XLogP of -0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine is sourced from PubChem (CID 142537625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).