2-(1,1,2,2,2-pentafluoroethylsulfanyl)pyrimidine

C6H3F5N2S — CID 6421267

IUPAC2-(1,1,2,2,2-pentafluoroethylsulfanyl)pyrimidine
SMILESFC(F)(F)C(F)(F)Sc1ncccn1
InChIInChI=1S/C6H3F5N2S/c7-5(8,9)6(10,11)14-4-12-2-1-3-13-4/h1-3H
InChIKeyINBGZNALFQKIPL-UHFFFAOYSA-N
MW230.16 g/mol
LogP2.72
Rot. Bonds2

About 2-(1,1,2,2,2-pentafluoroethylsulfanyl)pyrimidine

2-(1,1,2,2,2-pentafluoroethylsulfanyl)pyrimidine (PubChem CID 6421267) has the molecular formula C6H3F5N2S and a molecular weight of 230.16 g/mol. Its IUPAC name is 2-(1,1,2,2,2-pentafluoroethylsulfanyl)pyrimidine.

Molecular Properties

Compound Name2-(1,1,2,2,2-pentafluoroethylsulfanyl)pyrimidine
PubChem CID6421267
Molecular FormulaC6H3F5N2S
Molecular Weight230.16 g/mol
Exact Mass229.99
IUPAC Name2-(1,1,2,2,2-pentafluoroethylsulfanyl)pyrimidine
SMILESFC(F)(F)C(F)(F)Sc1ncccn1
InChIInChI=1S/C6H3F5N2S/c7-5(8,9)6(10,11)14-4-12-2-1-3-13-4/h1-3H
InChIKeyINBGZNALFQKIPL-UHFFFAOYSA-N
XLogP2.72
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.16
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Pyrimidine
CID 9260
2-Fluoropyrimidine
CID 141643
2,4-Difluoropyrimidine
CID 137716
2-(Methylsulfanyl)pyrimidine
CID 522772
4-Iodo-2-(methylthio)pyrimidine
CID 3858901
2-(Ethylsulfanyl)pyrimidine
CID 12764701
2-(Trifluoromethyl)pyrimidine
CID 14007756
2-(Methyldithio)Pyrimidine
CID 12278995
2-(Heptafluoropropyl)pyrimidine
CID 14007760
Pyrimidine, 2-((3,4,4-trifluoro-3-butenyl)thio)-
CID 78584
4-Fluoro-2-(methylsulfanyl)pyrimidine
CID 10261244
2-Trifluoromethylthiopyrimidine
CID 6421025

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,2-pentafluoroethylsulfanyl)pyrimidine?
The IUPAC name of 2-(1,1,2,2,2-pentafluoroethylsulfanyl)pyrimidine (CID 6421267) is 2-(1,1,2,2,2-pentafluoroethylsulfanyl)pyrimidine.
What is the SMILES notation for 2-(1,1,2,2,2-pentafluoroethylsulfanyl)pyrimidine?
The canonical SMILES for 2-(1,1,2,2,2-pentafluoroethylsulfanyl)pyrimidine is FC(F)(F)C(F)(F)Sc1ncccn1.
What is the InChIKey of 2-(1,1,2,2,2-pentafluoroethylsulfanyl)pyrimidine?
The InChIKey is INBGZNALFQKIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F5N2S/c7-5(8,9)6(10,11)14-4-12-2-1-3-13-4/h1-3H.
What are the key properties of 2-(1,1,2,2,2-pentafluoroethylsulfanyl)pyrimidine?
2-(1,1,2,2,2-pentafluoroethylsulfanyl)pyrimidine has a molecular weight of 230.16 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,2-pentafluoroethylsulfanyl)pyrimidine is sourced from PubChem (CID 6421267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).