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

C9H12N2O3S2 — CID 22218826

IUPAC6-(ethylsulfanylmethyl)-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione
SMILESCCSCC1NC(=O)C2CSC(=O)N2C1=O
InChIInChI=1S/C9H12N2O3S2/c1-2-15-3-5-8(13)11-6(7(12)10-5)4-16-9(11)14/h5-6H,2-4H2,1H3,(H,10,12)
InChIKeyWRBVPDCQODRVFX-UHFFFAOYSA-N
MW260.34 g/mol
LogP0.30
Rot. Bonds3

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

6-(ethylsulfanylmethyl)-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione (PubChem CID 22218826) has the molecular formula C9H12N2O3S2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 6-(ethylsulfanylmethyl)-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione.

Molecular Properties

Compound Name6-(ethylsulfanylmethyl)-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione
PubChem CID22218826
Molecular FormulaC9H12N2O3S2
Molecular Weight260.34 g/mol
Exact Mass260.03
IUPAC Name6-(ethylsulfanylmethyl)-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione
SMILESCCSCC1NC(=O)C2CSC(=O)N2C1=O
InChIInChI=1S/C9H12N2O3S2/c1-2-15-3-5-8(13)11-6(7(12)10-5)4-16-9(11)14/h5-6H,2-4H2,1H3,(H,10,12)
InChIKeyWRBVPDCQODRVFX-UHFFFAOYSA-N
XLogP0.30
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(ethylsulfanylmethyl)-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione?
The IUPAC name of 6-(ethylsulfanylmethyl)-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione (CID 22218826) is 6-(ethylsulfanylmethyl)-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione.
What is the SMILES notation for 6-(ethylsulfanylmethyl)-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione?
The canonical SMILES for 6-(ethylsulfanylmethyl)-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione is CCSCC1NC(=O)C2CSC(=O)N2C1=O.
What is the InChIKey of 6-(ethylsulfanylmethyl)-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione?
The InChIKey is WRBVPDCQODRVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S2/c1-2-15-3-5-8(13)11-6(7(12)10-5)4-16-9(11)14/h5-6H,2-4H2,1H3,(H,10,12).
What are the key properties of 6-(ethylsulfanylmethyl)-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione?
6-(ethylsulfanylmethyl)-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione has a molecular weight of 260.34 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethylsulfanylmethyl)-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione is sourced from PubChem (CID 22218826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).