(9aS)-8-ethyl-2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine

C10H21N3S — CID 142537841

IUPAC(9aS)-8-ethyl-2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine
SMILESCCN1CCN2CCN(SC)C[C@@H]2C1
InChIInChI=1S/C10H21N3S/c1-3-11-4-5-12-6-7-13(14-2)9-10(12)8-11/h10H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyHQYQZPJPYFHNIE-JTQLQIEISA-N
MW215.37 g/mol
LogP0.59
Rot. Bonds2

About (9aS)-8-ethyl-2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine

(9aS)-8-ethyl-2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine (PubChem CID 142537841) has the molecular formula C10H21N3S and a molecular weight of 215.37 g/mol. Its IUPAC name is (9aS)-8-ethyl-2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine.

Molecular Properties

Compound Name(9aS)-8-ethyl-2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine
PubChem CID142537841
Molecular FormulaC10H21N3S
Molecular Weight215.37 g/mol
Exact Mass215.15
IUPAC Name(9aS)-8-ethyl-2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine
SMILESCCN1CCN2CCN(SC)C[C@@H]2C1
InChIInChI=1S/C10H21N3S/c1-3-11-4-5-12-6-7-13(14-2)9-10(12)8-11/h10H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyHQYQZPJPYFHNIE-JTQLQIEISA-N
XLogP0.59
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.37
LogP ≤ 50.59
H-Bond Donors ≤ 50
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-methylsulfanyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 123849326
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CID 156885108
7-ethyl-1,3,5,6,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine
CID 59534690
1-(1-ethylazetidin-3-yl)piperidine
CID 69087799
1-cyclopropyl-4-methylsulfanylpiperazine
CID 118352415
2-ethyl-8,8-difluoro-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine
CID 146528968
2-ethyl-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 142312917
1-(1-ethylpyrrolidin-3-yl)piperidin-4-amine
CID 80552786
1-ethyl-4-(4-methylcyclohexyl)piperazine
CID 784289
1-cyclohexyl-4-ethylpiperazine;hydrochloride
CID 44598236
1-ethyl-4-[(3S)-1-(2-methylprop-2-enyl)pyrrolidin-3-yl]piperazine
CID 97028838
(3R)-1-ethyl-3-(4-piperidin-1-ylpiperidin-1-yl)piperidine
CID 39801895

Frequently Asked Questions

What is the IUPAC name of (9aS)-8-ethyl-2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine?
The IUPAC name of (9aS)-8-ethyl-2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine (CID 142537841) is (9aS)-8-ethyl-2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine.
What is the SMILES notation for (9aS)-8-ethyl-2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine?
The canonical SMILES for (9aS)-8-ethyl-2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine is CCN1CCN2CCN(SC)C[C@@H]2C1.
What is the InChIKey of (9aS)-8-ethyl-2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine?
The InChIKey is HQYQZPJPYFHNIE-JTQLQIEISA-N. The full InChI is InChI=1S/C10H21N3S/c1-3-11-4-5-12-6-7-13(14-2)9-10(12)8-11/h10H,3-9H2,1-2H3/t10-/m0/s1.
What are the key properties of (9aS)-8-ethyl-2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine?
(9aS)-8-ethyl-2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine has a molecular weight of 215.37 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-8-ethyl-2-methylsulfanyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine is sourced from PubChem (CID 142537841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).