S-(3-acetylsulfanylpyrazin-2-yl) ethanethioate

C8H8N2O2S2 — CID 11379183

IUPACS-(3-acetylsulfanylpyrazin-2-yl) ethanethioate
SMILESCC(=O)Sc1nccnc1SC(C)=O
InChIInChI=1S/C8H8N2O2S2/c1-5(11)13-7-8(14-6(2)12)10-4-3-9-7/h3-4H,1-2H3
InChIKeyDOIGVURYEMXKIF-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.75
Rot. Bonds2

About S-(3-acetylsulfanylpyrazin-2-yl) ethanethioate

S-(3-acetylsulfanylpyrazin-2-yl) ethanethioate (PubChem CID 11379183) has the molecular formula C8H8N2O2S2 and a molecular weight of 228.30 g/mol. Its IUPAC name is S-(3-acetylsulfanylpyrazin-2-yl) ethanethioate.

Molecular Properties

Compound NameS-(3-acetylsulfanylpyrazin-2-yl) ethanethioate
PubChem CID11379183
Molecular FormulaC8H8N2O2S2
Molecular Weight228.30 g/mol
Exact Mass228.00
IUPAC NameS-(3-acetylsulfanylpyrazin-2-yl) ethanethioate
SMILESCC(=O)Sc1nccnc1SC(C)=O
InChIInChI=1S/C8H8N2O2S2/c1-5(11)13-7-8(14-6(2)12)10-4-3-9-7/h3-4H,1-2H3
InChIKeyDOIGVURYEMXKIF-UHFFFAOYSA-N
XLogP1.75
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(3-acetylsulfanylpyrazin-2-yl) ethanethioate?
The IUPAC name of S-(3-acetylsulfanylpyrazin-2-yl) ethanethioate (CID 11379183) is S-(3-acetylsulfanylpyrazin-2-yl) ethanethioate.
What is the SMILES notation for S-(3-acetylsulfanylpyrazin-2-yl) ethanethioate?
The canonical SMILES for S-(3-acetylsulfanylpyrazin-2-yl) ethanethioate is CC(=O)Sc1nccnc1SC(C)=O.
What is the InChIKey of S-(3-acetylsulfanylpyrazin-2-yl) ethanethioate?
The InChIKey is DOIGVURYEMXKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S2/c1-5(11)13-7-8(14-6(2)12)10-4-3-9-7/h3-4H,1-2H3.
What are the key properties of S-(3-acetylsulfanylpyrazin-2-yl) ethanethioate?
S-(3-acetylsulfanylpyrazin-2-yl) ethanethioate has a molecular weight of 228.30 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-acetylsulfanylpyrazin-2-yl) ethanethioate is sourced from PubChem (CID 11379183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).