S-[3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enyl] ethanethioate

C9H10N2O3S — CID 169456869

IUPACS-[3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1c(O)nc[nH]c1=O
InChIInChI=1S/C9H10N2O3S/c1-6(12)15-4-2-3-7-8(13)10-5-11-9(7)14/h2-3,5H,4H2,1H3,(H2,10,11,13,14)
InChIKeyMTCNLZHMVSGOAY-UHFFFAOYSA-N
MW226.26 g/mol
LogP0.77
Rot. Bonds3

About S-[3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enyl] ethanethioate

S-[3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enyl] ethanethioate (PubChem CID 169456869) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is S-[3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enyl] ethanethioate
PubChem CID169456869
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC NameS-[3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1c(O)nc[nH]c1=O
InChIInChI=1S/C9H10N2O3S/c1-6(12)15-4-2-3-7-8(13)10-5-11-9(7)14/h2-3,5H,4H2,1H3,(H2,10,11,13,14)
InChIKeyMTCNLZHMVSGOAY-UHFFFAOYSA-N
XLogP0.77
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
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
S-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate
CID 170479775
4-hydroxy-5-[4-(methylamino)but-1-enyl]-1H-pyrimidin-6-one
CID 170495434
4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enamide
CID 170797568

Frequently Asked Questions

What is the IUPAC name of S-[3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enyl] ethanethioate (CID 169456869) is S-[3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1c(O)nc[nH]c1=O.
What is the InChIKey of S-[3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enyl] ethanethioate?
The InChIKey is MTCNLZHMVSGOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S/c1-6(12)15-4-2-3-7-8(13)10-5-11-9(7)14/h2-3,5H,4H2,1H3,(H2,10,11,13,14).
What are the key properties of S-[3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enyl] ethanethioate?
S-[3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enyl] ethanethioate has a molecular weight of 226.26 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169456869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).