(5R)-3-ethoxy-5-(sulfanylmethyl)-2,5-dihydro-1H-pyrazin-6-one

C7H12N2O2S — CID 88983273

IUPAC(5R)-3-ethoxy-5-(sulfanylmethyl)-2,5-dihydro-1H-pyrazin-6-one
SMILESCCOC1=N[C@@H](CS)C(=O)NC1
InChIInChI=1S/C7H12N2O2S/c1-2-11-6-3-8-7(10)5(4-12)9-6/h5,12H,2-4H2,1H3,(H,8,10)/t5-/m0/s1
InChIKeyNHWVXAIBXBDJBK-YFKPBYRVSA-N
MW188.25 g/mol
LogP-0.15
Rot. Bonds2

About (5R)-3-ethoxy-5-(sulfanylmethyl)-2,5-dihydro-1H-pyrazin-6-one

(5R)-3-ethoxy-5-(sulfanylmethyl)-2,5-dihydro-1H-pyrazin-6-one (PubChem CID 88983273) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is (5R)-3-ethoxy-5-(sulfanylmethyl)-2,5-dihydro-1H-pyrazin-6-one.

Molecular Properties

Compound Name(5R)-3-ethoxy-5-(sulfanylmethyl)-2,5-dihydro-1H-pyrazin-6-one
PubChem CID88983273
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC Name(5R)-3-ethoxy-5-(sulfanylmethyl)-2,5-dihydro-1H-pyrazin-6-one
SMILESCCOC1=N[C@@H](CS)C(=O)NC1
InChIInChI=1S/C7H12N2O2S/c1-2-11-6-3-8-7(10)5(4-12)9-6/h5,12H,2-4H2,1H3,(H,8,10)/t5-/m0/s1
InChIKeyNHWVXAIBXBDJBK-YFKPBYRVSA-N
XLogP-0.15
TPSA50.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (5R)-3-ethoxy-5-(sulfanylmethyl)-2,5-dihydro-1H-pyrazin-6-one?
The IUPAC name of (5R)-3-ethoxy-5-(sulfanylmethyl)-2,5-dihydro-1H-pyrazin-6-one (CID 88983273) is (5R)-3-ethoxy-5-(sulfanylmethyl)-2,5-dihydro-1H-pyrazin-6-one.
What is the SMILES notation for (5R)-3-ethoxy-5-(sulfanylmethyl)-2,5-dihydro-1H-pyrazin-6-one?
The canonical SMILES for (5R)-3-ethoxy-5-(sulfanylmethyl)-2,5-dihydro-1H-pyrazin-6-one is CCOC1=N[C@@H](CS)C(=O)NC1.
What is the InChIKey of (5R)-3-ethoxy-5-(sulfanylmethyl)-2,5-dihydro-1H-pyrazin-6-one?
The InChIKey is NHWVXAIBXBDJBK-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12N2O2S/c1-2-11-6-3-8-7(10)5(4-12)9-6/h5,12H,2-4H2,1H3,(H,8,10)/t5-/m0/s1.
What are the key properties of (5R)-3-ethoxy-5-(sulfanylmethyl)-2,5-dihydro-1H-pyrazin-6-one?
(5R)-3-ethoxy-5-(sulfanylmethyl)-2,5-dihydro-1H-pyrazin-6-one has a molecular weight of 188.25 g/mol, XLogP of -0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-ethoxy-5-(sulfanylmethyl)-2,5-dihydro-1H-pyrazin-6-one is sourced from PubChem (CID 88983273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).