2-(2-sulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C14H16N2O2S — CID 107033744

IUPAC2-(2-sulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESO=C(c1ccccc1S)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C14H16N2O2S/c17-13-6-5-10-9-15(7-8-16(10)13)14(18)11-3-1-2-4-12(11)19/h1-4,10,19H,5-9H2
InChIKeyHHBMGLIKVQZXKV-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.42
Rot. Bonds1

About 2-(2-sulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

2-(2-sulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 107033744) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-(2-sulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-(2-sulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID107033744
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-(2-sulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESO=C(c1ccccc1S)N1CCN2C(=O)CCC2C1
InChIInChI=1S/C14H16N2O2S/c17-13-6-5-10-9-15(7-8-16(10)13)14(18)11-3-1-2-4-12(11)19/h1-4,10,19H,5-9H2
InChIKeyHHBMGLIKVQZXKV-UHFFFAOYSA-N
XLogP1.42
TPSA40.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-sulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-(2-sulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 107033744) is 2-(2-sulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-(2-sulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-(2-sulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is O=C(c1ccccc1S)N1CCN2C(=O)CCC2C1.
What is the InChIKey of 2-(2-sulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is HHBMGLIKVQZXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c17-13-6-5-10-9-15(7-8-16(10)13)14(18)11-3-1-2-4-12(11)19/h1-4,10,19H,5-9H2.
What are the key properties of 2-(2-sulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-(2-sulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 276.36 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfanylbenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 107033744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).