2-ethylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one

C9H12N2O2S — CID 135421752

IUPAC2-ethylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(SCC)nc(O)cc1=O
InChIInChI=1S/C9H12N2O2S/c1-3-5-11-8(13)6-7(12)10-9(11)14-4-2/h3,6,12H,1,4-5H2,2H3
InChIKeyVFGUDQWXXLJHCZ-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.25
Rot. Bonds4

About 2-ethylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one

2-ethylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one (PubChem CID 135421752) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one.

Molecular Properties

Compound Name2-ethylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one
PubChem CID135421752
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name2-ethylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(SCC)nc(O)cc1=O
InChIInChI=1S/C9H12N2O2S/c1-3-5-11-8(13)6-7(12)10-9(11)14-4-2/h3,6,12H,1,4-5H2,2H3
InChIKeyVFGUDQWXXLJHCZ-UHFFFAOYSA-N
XLogP1.25
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Ethyl-2-(ethylthio)-6-hydroxypyrimidin-4(3H)-one
CID 135441610
8-hydroxy-3,4-dihydropyrimido[2,1-b][1,3]thiazin-6(2H)-one
CID 135435893
Ammonium 3-allyl-2-(butylthio)-6-oxo-3,6-dihydropyrimidin-4-olate
CID 16681927
3-allyl-6-hydroxy-2-{[2-oxo-2-(1-piperidinyl)ethyl]thio}-4(3H)-pyrimidinone
CID 135412461
N,N-diethyl-2-{[4-hydroxy-6-oxo-1-(prop-2-en-1-yl)-1,6-dihydropyrimidin-2-yl]sulfanyl}acetamide
CID 135420395
2-(4-Methyl-6-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetamide
CID 974720
N,N-diethyl-2-((1-ethyl-4-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetamide
CID 135401674
3-allyl-6-hydroxy-2-(propylthio)-4(3H)-pyrimidinone
CID 135426517
3-allyl-2-(sec-butylthio)-6-hydroxy-4(3H)-pyrimidinone
CID 135458827
1-Ethyl-6-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one
CID 135512332
2-(butylthio)-1-ethyl-6-hydroxy-4(1H)-pyrimidinone
CID 135420636
N-tert-butyl-2-[(1-ethyl-4-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
CID 135403382

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one?
The IUPAC name of 2-ethylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one (CID 135421752) is 2-ethylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one.
What is the SMILES notation for 2-ethylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one?
The canonical SMILES for 2-ethylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one is C=CCn1c(SCC)nc(O)cc1=O.
What is the InChIKey of 2-ethylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one?
The InChIKey is VFGUDQWXXLJHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-3-5-11-8(13)6-7(12)10-9(11)14-4-2/h3,6,12H,1,4-5H2,2H3.
What are the key properties of 2-ethylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one?
2-ethylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one has a molecular weight of 212.27 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one is sourced from PubChem (CID 135421752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).