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

C8H8F2N2OS — CID 21478880

IUPAC2-(4,4-difluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(SCCC=C(F)F)[nH]1
InChIInChI=1S/C8H8F2N2OS/c9-6(10)2-1-5-14-8-11-4-3-7(13)12-8/h2-4H,1,5H2,(H,11,12,13)
InChIKeyDELUOXXNDFLSHY-UHFFFAOYSA-N
MW218.23 g/mol
LogP2.03
Rot. Bonds4

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

2-(4,4-difluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 21478880) has the molecular formula C8H8F2N2OS and a molecular weight of 218.23 g/mol. Its IUPAC name is 2-(4,4-difluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4,4-difluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one
PubChem CID21478880
Molecular FormulaC8H8F2N2OS
Molecular Weight218.23 g/mol
Exact Mass218.03
IUPAC Name2-(4,4-difluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(SCCC=C(F)F)[nH]1
InChIInChI=1S/C8H8F2N2OS/c9-6(10)2-1-5-14-8-11-4-3-7(13)12-8/h2-4H,1,5H2,(H,11,12,13)
InChIKeyDELUOXXNDFLSHY-UHFFFAOYSA-N
XLogP2.03
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 52.03
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)-1H-pyrimidin-6-one?
The IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one (CID 21478880) is 2-(4,4-difluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4,4-difluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4,4-difluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one is O=c1ccnc(SCCC=C(F)F)[nH]1.
What is the InChIKey of 2-(4,4-difluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is DELUOXXNDFLSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2OS/c9-6(10)2-1-5-14-8-11-4-3-7(13)12-8/h2-4H,1,5H2,(H,11,12,13).
What are the key properties of 2-(4,4-difluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one?
2-(4,4-difluorobut-3-enylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 218.23 g/mol, XLogP of 2.03, 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)-1H-pyrimidin-6-one is sourced from PubChem (CID 21478880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).