2-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-thiol

C14H20N2S — CID 82383233

IUPAC2-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-thiol
SMILESSC1CCN2CCN(Cc3ccccc3)CC12
InChIInChI=1S/C14H20N2S/c17-14-6-7-16-9-8-15(11-13(14)16)10-12-4-2-1-3-5-12/h1-5,13-14,17H,6-11H2
InChIKeyOLGHWSUSYLKQSS-UHFFFAOYSA-N
MW248.39 g/mol
LogP1.87
Rot. Bonds2

About 2-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-thiol

2-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-thiol (PubChem CID 82383233) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 2-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-thiol.

Molecular Properties

Compound Name2-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-thiol
PubChem CID82383233
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name2-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-thiol
SMILESSC1CCN2CCN(Cc3ccccc3)CC12
InChIInChI=1S/C14H20N2S/c17-14-6-7-16-9-8-15(11-13(14)16)10-12-4-2-1-3-5-12/h1-5,13-14,17H,6-11H2
InChIKeyOLGHWSUSYLKQSS-UHFFFAOYSA-N
XLogP1.87
TPSA6.48 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 ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-thiol with MolForge

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Related Compounds

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CID 30327616
1-benzyl-4-cyclopropylpiperazine
CID 69195043
(9aR)-2-benzyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
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1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
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(3R,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-ol
CID 67310310
2-[4-[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]acetate
CID 163832011
1-benzyl-4-piperidin-1-ylpiperidin-3-ol
CID 67311835
2-(4-benzylpiperazin-1-yl)cyclobutane-1-carboxylic acid
CID 80996804
CID 59694689
CID 59694689
CID 58171508
CID 58171508
N-(1-benzylpyrrolidin-3-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43752309

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-thiol?
The IUPAC name of 2-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-thiol (CID 82383233) is 2-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-thiol.
What is the SMILES notation for 2-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-thiol?
The canonical SMILES for 2-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-thiol is SC1CCN2CCN(Cc3ccccc3)CC12.
What is the InChIKey of 2-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-thiol?
The InChIKey is OLGHWSUSYLKQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c17-14-6-7-16-9-8-15(11-13(14)16)10-12-4-2-1-3-5-12/h1-5,13-14,17H,6-11H2.
What are the key properties of 2-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-thiol?
2-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-thiol has a molecular weight of 248.39 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-thiol is sourced from PubChem (CID 82383233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).