2-(4,4-difluorobut-3-enylsulfanyl)-5-methyl-1H-pyrimidin-6-one

C9H10F2N2OS — CID 21478909

IUPAC2-(4,4-difluorobut-3-enylsulfanyl)-5-methyl-1H-pyrimidin-6-one
SMILESCc1cnc(SCCC=C(F)F)[nH]c1=O
InChIInChI=1S/C9H10F2N2OS/c1-6-5-12-9(13-8(6)14)15-4-2-3-7(10)11/h3,5H,2,4H2,1H3,(H,12,13,14)
InChIKeyYUASOVUEULECNJ-UHFFFAOYSA-N
MW232.25 g/mol
LogP2.34
Rot. Bonds4

About 2-(4,4-difluorobut-3-enylsulfanyl)-5-methyl-1H-pyrimidin-6-one

2-(4,4-difluorobut-3-enylsulfanyl)-5-methyl-1H-pyrimidin-6-one (PubChem CID 21478909) has the molecular formula C9H10F2N2OS and a molecular weight of 232.25 g/mol. Its IUPAC name is 2-(4,4-difluorobut-3-enylsulfanyl)-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4,4-difluorobut-3-enylsulfanyl)-5-methyl-1H-pyrimidin-6-one
PubChem CID21478909
Molecular FormulaC9H10F2N2OS
Molecular Weight232.25 g/mol
Exact Mass232.05
IUPAC Name2-(4,4-difluorobut-3-enylsulfanyl)-5-methyl-1H-pyrimidin-6-one
SMILESCc1cnc(SCCC=C(F)F)[nH]c1=O
InChIInChI=1S/C9H10F2N2OS/c1-6-5-12-9(13-8(6)14)15-4-2-3-7(10)11/h3,5H,2,4H2,1H3,(H,12,13,14)
InChIKeyYUASOVUEULECNJ-UHFFFAOYSA-N
XLogP2.34
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)-5-methyl-1H-pyrimidin-6-one (CID 21478909) is 2-(4,4-difluorobut-3-enylsulfanyl)-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4,4-difluorobut-3-enylsulfanyl)-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4,4-difluorobut-3-enylsulfanyl)-5-methyl-1H-pyrimidin-6-one is Cc1cnc(SCCC=C(F)F)[nH]c1=O.
What is the InChIKey of 2-(4,4-difluorobut-3-enylsulfanyl)-5-methyl-1H-pyrimidin-6-one?
The InChIKey is YUASOVUEULECNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2OS/c1-6-5-12-9(13-8(6)14)15-4-2-3-7(10)11/h3,5H,2,4H2,1H3,(H,12,13,14).
What are the key properties of 2-(4,4-difluorobut-3-enylsulfanyl)-5-methyl-1H-pyrimidin-6-one?
2-(4,4-difluorobut-3-enylsulfanyl)-5-methyl-1H-pyrimidin-6-one has a molecular weight of 232.25 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorobut-3-enylsulfanyl)-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 21478909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).