2-butan-2-ylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one

C11H16N2O2S — CID 135458827

IUPAC2-butan-2-ylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(SC(C)CC)nc(O)cc1=O
InChIInChI=1S/C11H16N2O2S/c1-4-6-13-10(15)7-9(14)12-11(13)16-8(3)5-2/h4,7-8,14H,1,5-6H2,2-3H3
InChIKeyQTLWJCBEIHFRJA-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.03
Rot. Bonds5

About 2-butan-2-ylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one

2-butan-2-ylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one (PubChem CID 135458827) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one
PubChem CID135458827
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name2-butan-2-ylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(SC(C)CC)nc(O)cc1=O
InChIInChI=1S/C11H16N2O2S/c1-4-6-13-10(15)7-9(14)12-11(13)16-8(3)5-2/h4,7-8,14H,1,5-6H2,2-3H3
InChIKeyQTLWJCBEIHFRJA-UHFFFAOYSA-N
XLogP2.03
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one?
The IUPAC name of 2-butan-2-ylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one (CID 135458827) is 2-butan-2-ylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one is C=CCn1c(SC(C)CC)nc(O)cc1=O.
What is the InChIKey of 2-butan-2-ylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one?
The InChIKey is QTLWJCBEIHFRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-4-6-13-10(15)7-9(14)12-11(13)16-8(3)5-2/h4,7-8,14H,1,5-6H2,2-3H3.
What are the key properties of 2-butan-2-ylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one?
2-butan-2-ylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one has a molecular weight of 240.33 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one is sourced from PubChem (CID 135458827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).