3-[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-2-methylpropanoic acid

C10H17N3O2S — CID 154953779

IUPAC3-[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-2-methylpropanoic acid
SMILESCC(CN1C[C@@H]2CNCCN2C1=S)C(=O)O
InChIInChI=1S/C10H17N3O2S/c1-7(9(14)15)5-12-6-8-4-11-2-3-13(8)10(12)16/h7-8,11H,2-6H2,1H3,(H,14,15)/t7?,8-/m0/s1
InChIKeyRHOUIKLDOWTZKY-MQWKRIRWSA-N
MW243.33 g/mol
LogP-0.42
Rot. Bonds3

About 3-[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-2-methylpropanoic acid

3-[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-2-methylpropanoic acid (PubChem CID 154953779) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-2-methylpropanoic acid
PubChem CID154953779
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name3-[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-2-methylpropanoic acid
SMILESCC(CN1C[C@@H]2CNCCN2C1=S)C(=O)O
InChIInChI=1S/C10H17N3O2S/c1-7(9(14)15)5-12-6-8-4-11-2-3-13(8)10(12)16/h7-8,11H,2-6H2,1H3,(H,14,15)/t7?,8-/m0/s1
InChIKeyRHOUIKLDOWTZKY-MQWKRIRWSA-N
XLogP-0.42
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)methyl]butanoic acid;hydrochloride
CID 156904025
1-[[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid
CID 162342045
2-(2-methylpropyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;hydrochloride
CID 86811793
3-[(9aR)-6-sulfanylidene-2,3,4,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]-2,2-dimethylpropanoic acid
CID 162342047
2-(3-hydroxybutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 113399077
2-(3,4-dioxo-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)-N-(3-methylbutan-2-yl)acetamide
CID 80725647
2-pentyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79091777
2-benzyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 54775508
2-(2-hydroxyethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80732924
2-(thiophen-3-ylmethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79091225
2-nonyl-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80725764
2-(3-hydroxypropyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79092085

Frequently Asked Questions

What is the IUPAC name of 3-[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-2-methylpropanoic acid (CID 154953779) is 3-[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-2-methylpropanoic acid is CC(CN1C[C@@H]2CNCCN2C1=S)C(=O)O.
What is the InChIKey of 3-[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-2-methylpropanoic acid?
The InChIKey is RHOUIKLDOWTZKY-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-7(9(14)15)5-12-6-8-4-11-2-3-13(8)10(12)16/h7-8,11H,2-6H2,1H3,(H,14,15)/t7?,8-/m0/s1.
What are the key properties of 3-[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-2-methylpropanoic acid?
3-[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-2-methylpropanoic acid has a molecular weight of 243.33 g/mol, XLogP of -0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 154953779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).