1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-sulfanylethanone

C10H18N2OS — CID 79925171

IUPAC1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-sulfanylethanone
SMILESO=C(CS)N1CCN2CCCCC2C1
InChIInChI=1S/C10H18N2OS/c13-10(8-14)12-6-5-11-4-2-1-3-9(11)7-12/h9,14H,1-8H2
InChIKeySFYDPHQEXYDWGJ-UHFFFAOYSA-N
MW214.33 g/mol
LogP0.61
Rot. Bonds1

About 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-sulfanylethanone

1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-sulfanylethanone (PubChem CID 79925171) has the molecular formula C10H18N2OS and a molecular weight of 214.33 g/mol. Its IUPAC name is 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-sulfanylethanone.

Molecular Properties

Compound Name1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-sulfanylethanone
PubChem CID79925171
Molecular FormulaC10H18N2OS
Molecular Weight214.33 g/mol
Exact Mass214.11
IUPAC Name1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-sulfanylethanone
SMILESO=C(CS)N1CCN2CCCCC2C1
InChIInChI=1S/C10H18N2OS/c13-10(8-14)12-6-5-11-4-2-1-3-9(11)7-12/h9,14H,1-8H2
InChIKeySFYDPHQEXYDWGJ-UHFFFAOYSA-N
XLogP0.61
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
CID 78942270
2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoethyl]sulfanylacetic acid
CID 104569543
5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-oxopentanoic acid
CID 54875608
2-(1-aminocyclobutyl)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanone
CID 79854172
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoacetaldehyde
CID 116999426
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(2-aminocyclohexyl)ethanone
CID 79937510
N-[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769692
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl(piperidin-1-yl)methanone
CID 113234472
1-(3-pyrrolidin-1-ylpiperidin-1-yl)butane-1,3-dione
CID 54876488
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxobutanenitrile
CID 116999324
3-oxo-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propanoic acid
CID 63175257
(3-aminocyclobutyl)-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 116999420

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-sulfanylethanone?
The IUPAC name of 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-sulfanylethanone (CID 79925171) is 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-sulfanylethanone.
What is the SMILES notation for 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-sulfanylethanone?
The canonical SMILES for 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-sulfanylethanone is O=C(CS)N1CCN2CCCCC2C1.
What is the InChIKey of 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-sulfanylethanone?
The InChIKey is SFYDPHQEXYDWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS/c13-10(8-14)12-6-5-11-4-2-1-3-9(11)7-12/h9,14H,1-8H2.
What are the key properties of 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-sulfanylethanone?
1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-sulfanylethanone has a molecular weight of 214.33 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-sulfanylethanone is sourced from PubChem (CID 79925171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).