2-butylsulfanyl-6-oxo-1-prop-2-enylpyrimidin-4-olate

C11H15N2O2S- — CID 3819919

IUPAC2-butylsulfanyl-6-oxo-1-prop-2-enylpyrimidin-4-olate
SMILESC=CCn1c(SCCCC)nc([O-])cc1=O
InChIInChI=1S/C11H16N2O2S/c1-3-5-7-16-11-12-9(14)8-10(15)13(11)6-4-2/h4,8,14H,2-3,5-7H2,1H3/p-1
InChIKeyBXPFOURZBFIMBA-UHFFFAOYSA-M
MW239.32 g/mol
LogP1.40
Rot. Bonds6

About 2-butylsulfanyl-6-oxo-1-prop-2-enylpyrimidin-4-olate

2-butylsulfanyl-6-oxo-1-prop-2-enylpyrimidin-4-olate (PubChem CID 3819919) has the molecular formula C11H15N2O2S- and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-butylsulfanyl-6-oxo-1-prop-2-enylpyrimidin-4-olate.

Molecular Properties

Compound Name2-butylsulfanyl-6-oxo-1-prop-2-enylpyrimidin-4-olate
PubChem CID3819919
Molecular FormulaC11H15N2O2S-
Molecular Weight239.32 g/mol
Exact Mass239.09
IUPAC Name2-butylsulfanyl-6-oxo-1-prop-2-enylpyrimidin-4-olate
SMILESC=CCn1c(SCCCC)nc([O-])cc1=O
InChIInChI=1S/C11H16N2O2S/c1-3-5-7-16-11-12-9(14)8-10(15)13(11)6-4-2/h4,8,14H,2-3,5-7H2,1H3/p-1
InChIKeyBXPFOURZBFIMBA-UHFFFAOYSA-M
XLogP1.40
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-6-oxo-1-prop-2-enylpyrimidin-4-olate?
The IUPAC name of 2-butylsulfanyl-6-oxo-1-prop-2-enylpyrimidin-4-olate (CID 3819919) is 2-butylsulfanyl-6-oxo-1-prop-2-enylpyrimidin-4-olate.
What is the SMILES notation for 2-butylsulfanyl-6-oxo-1-prop-2-enylpyrimidin-4-olate?
The canonical SMILES for 2-butylsulfanyl-6-oxo-1-prop-2-enylpyrimidin-4-olate is C=CCn1c(SCCCC)nc([O-])cc1=O.
What is the InChIKey of 2-butylsulfanyl-6-oxo-1-prop-2-enylpyrimidin-4-olate?
The InChIKey is BXPFOURZBFIMBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16N2O2S/c1-3-5-7-16-11-12-9(14)8-10(15)13(11)6-4-2/h4,8,14H,2-3,5-7H2,1H3/p-1.
What are the key properties of 2-butylsulfanyl-6-oxo-1-prop-2-enylpyrimidin-4-olate?
2-butylsulfanyl-6-oxo-1-prop-2-enylpyrimidin-4-olate has a molecular weight of 239.32 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-6-oxo-1-prop-2-enylpyrimidin-4-olate is sourced from PubChem (CID 3819919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).