6-(sulfanylmethyl)-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione

C7H8N2O3S2 — CID 11436202

IUPAC6-(sulfanylmethyl)-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione
SMILESO=C1NC(CS)C(=O)N2C(=O)SCC12
InChIInChI=1S/C7H8N2O3S2/c10-5-4-2-14-7(12)9(4)6(11)3(1-13)8-5/h3-4,13H,1-2H2,(H,8,10)
InChIKeyBFFYPOPPPUWONN-UHFFFAOYSA-N
MW232.29 g/mol
LogP-0.52
Rot. Bonds1

About 6-(sulfanylmethyl)-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione

6-(sulfanylmethyl)-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione (PubChem CID 11436202) has the molecular formula C7H8N2O3S2 and a molecular weight of 232.29 g/mol. Its IUPAC name is 6-(sulfanylmethyl)-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione.

Molecular Properties

Compound Name6-(sulfanylmethyl)-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione
PubChem CID11436202
Molecular FormulaC7H8N2O3S2
Molecular Weight232.29 g/mol
Exact Mass232.00
IUPAC Name6-(sulfanylmethyl)-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione
SMILESO=C1NC(CS)C(=O)N2C(=O)SCC12
InChIInChI=1S/C7H8N2O3S2/c10-5-4-2-14-7(12)9(4)6(11)3(1-13)8-5/h3-4,13H,1-2H2,(H,8,10)
InChIKeyBFFYPOPPPUWONN-UHFFFAOYSA-N
XLogP-0.52
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(sulfanylmethyl)-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione?
The IUPAC name of 6-(sulfanylmethyl)-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione (CID 11436202) is 6-(sulfanylmethyl)-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione.
What is the SMILES notation for 6-(sulfanylmethyl)-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione?
The canonical SMILES for 6-(sulfanylmethyl)-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione is O=C1NC(CS)C(=O)N2C(=O)SCC12.
What is the InChIKey of 6-(sulfanylmethyl)-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione?
The InChIKey is BFFYPOPPPUWONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3S2/c10-5-4-2-14-7(12)9(4)6(11)3(1-13)8-5/h3-4,13H,1-2H2,(H,8,10).
What are the key properties of 6-(sulfanylmethyl)-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione?
6-(sulfanylmethyl)-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione has a molecular weight of 232.29 g/mol, XLogP of -0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(sulfanylmethyl)-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione is sourced from PubChem (CID 11436202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).