S-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate

C10H12N2O2S — CID 170479552

IUPACS-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cnc[nH]c1=O
InChIInChI=1S/C10H12N2O2S/c1-8(13)15-5-3-2-4-9-6-11-7-12-10(9)14/h2,4,6-7H,3,5H2,1H3,(H,11,12,14)
InChIKeyRMGIQLWGFLLDAD-UHFFFAOYSA-N
MW224.29 g/mol
LogP1.45
Rot. Bonds4

About S-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate

S-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate (PubChem CID 170479552) has the molecular formula C10H12N2O2S and a molecular weight of 224.29 g/mol. Its IUPAC name is S-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate
PubChem CID170479552
Molecular FormulaC10H12N2O2S
Molecular Weight224.29 g/mol
Exact Mass224.06
IUPAC NameS-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cnc[nH]c1=O
InChIInChI=1S/C10H12N2O2S/c1-8(13)15-5-3-2-4-9-6-11-7-12-10(9)14/h2,4,6-7H,3,5H2,1H3,(H,11,12,14)
InChIKeyRMGIQLWGFLLDAD-UHFFFAOYSA-N
XLogP1.45
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate (CID 170479552) is S-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1cnc[nH]c1=O.
What is the InChIKey of S-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate?
The InChIKey is RMGIQLWGFLLDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-8(13)15-5-3-2-4-9-6-11-7-12-10(9)14/h2,4,6-7H,3,5H2,1H3,(H,11,12,14).
What are the key properties of S-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate?
S-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate has a molecular weight of 224.29 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170479552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).