2-(4,4-difluorobut-3-enylsulfanyl)-4-phenoxypyrimidine

C14H12F2N2OS — CID 21478883

IUPAC2-(4,4-difluorobut-3-enylsulfanyl)-4-phenoxypyrimidine
SMILESFC(F)=CCCSc1nccc(Oc2ccccc2)n1
InChIInChI=1S/C14H12F2N2OS/c15-12(16)7-4-10-20-14-17-9-8-13(18-14)19-11-5-2-1-3-6-11/h1-3,5-9H,4,10H2
InChIKeyXRCWIDYLPVSSNO-UHFFFAOYSA-N
MW294.33 g/mol
LogP4.53
Rot. Bonds6

About 2-(4,4-difluorobut-3-enylsulfanyl)-4-phenoxypyrimidine

2-(4,4-difluorobut-3-enylsulfanyl)-4-phenoxypyrimidine (PubChem CID 21478883) has the molecular formula C14H12F2N2OS and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-(4,4-difluorobut-3-enylsulfanyl)-4-phenoxypyrimidine.

Molecular Properties

Compound Name2-(4,4-difluorobut-3-enylsulfanyl)-4-phenoxypyrimidine
PubChem CID21478883
Molecular FormulaC14H12F2N2OS
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name2-(4,4-difluorobut-3-enylsulfanyl)-4-phenoxypyrimidine
SMILESFC(F)=CCCSc1nccc(Oc2ccccc2)n1
InChIInChI=1S/C14H12F2N2OS/c15-12(16)7-4-10-20-14-17-9-8-13(18-14)19-11-5-2-1-3-6-11/h1-3,5-9H,4,10H2
InChIKeyXRCWIDYLPVSSNO-UHFFFAOYSA-N
XLogP4.53
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-4-phenoxypyrimidine?
The IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)-4-phenoxypyrimidine (CID 21478883) is 2-(4,4-difluorobut-3-enylsulfanyl)-4-phenoxypyrimidine.
What is the SMILES notation for 2-(4,4-difluorobut-3-enylsulfanyl)-4-phenoxypyrimidine?
The canonical SMILES for 2-(4,4-difluorobut-3-enylsulfanyl)-4-phenoxypyrimidine is FC(F)=CCCSc1nccc(Oc2ccccc2)n1.
What is the InChIKey of 2-(4,4-difluorobut-3-enylsulfanyl)-4-phenoxypyrimidine?
The InChIKey is XRCWIDYLPVSSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2OS/c15-12(16)7-4-10-20-14-17-9-8-13(18-14)19-11-5-2-1-3-6-11/h1-3,5-9H,4,10H2.
What are the key properties of 2-(4,4-difluorobut-3-enylsulfanyl)-4-phenoxypyrimidine?
2-(4,4-difluorobut-3-enylsulfanyl)-4-phenoxypyrimidine has a molecular weight of 294.33 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorobut-3-enylsulfanyl)-4-phenoxypyrimidine is sourced from PubChem (CID 21478883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).