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

C10H12N2O3S — CID 170479775

IUPACS-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1c(O)nc[nH]c1=O
InChIInChI=1S/C10H12N2O3S/c1-7(13)16-5-3-2-4-8-9(14)11-6-12-10(8)15/h2,4,6H,3,5H2,1H3,(H2,11,12,14,15)
InChIKeyGQGSVFDDDBMRMF-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.16
Rot. Bonds4

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

S-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate (PubChem CID 170479775) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is S-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate
PubChem CID170479775
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC NameS-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1c(O)nc[nH]c1=O
InChIInChI=1S/C10H12N2O3S/c1-7(13)16-5-3-2-4-8-9(14)11-6-12-10(8)15/h2,4,6H,3,5H2,1H3,(H2,11,12,14,15)
InChIKeyGQGSVFDDDBMRMF-UHFFFAOYSA-N
XLogP1.16
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl] ethanethioate
CID 169457824
S-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl] ethanethioate
CID 170480732
4-hydroxy-5-(3-sulfanylprop-1-enyl)-1H-pyrimidin-6-one
CID 169454817
S-[3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enyl] ethanethioate
CID 169456646
S-[3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enyl] ethanethioate
CID 169456869
4-hydroxy-5-[3-(methylamino)prop-1-enyl]-1H-pyrimidin-6-one
CID 169473275
4-hydroxy-5-(4-sulfanylbut-1-enyl)-1H-pyrimidin-6-one
CID 170477983
S-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate
CID 170479552
4-hydroxy-5-[4-(methylamino)but-1-enyl]-1H-pyrimidin-6-one
CID 170495434

Frequently Asked Questions

What is the IUPAC name of S-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate (CID 170479775) is S-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1c(O)nc[nH]c1=O.
What is the InChIKey of S-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate?
The InChIKey is GQGSVFDDDBMRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S/c1-7(13)16-5-3-2-4-8-9(14)11-6-12-10(8)15/h2,4,6H,3,5H2,1H3,(H2,11,12,14,15).
What are the key properties of S-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate?
S-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate has a molecular weight of 240.28 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170479775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).