5-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

C8H7F3N2OS — CID 169455771

IUPAC5-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C(F)(F)F)c1C=CCS
InChIInChI=1S/C8H7F3N2OS/c9-8(10,11)6-5(2-1-3-15)7(14)13-4-12-6/h1-2,4,15H,3H2,(H,12,13,14)
InChIKeyMBRQLKFLZYFPEI-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.73
Rot. Bonds2

About 5-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

5-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 169455771) has the molecular formula C8H7F3N2OS and a molecular weight of 236.22 g/mol. Its IUPAC name is 5-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID169455771
Molecular FormulaC8H7F3N2OS
Molecular Weight236.22 g/mol
Exact Mass236.02
IUPAC Name5-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C(F)(F)F)c1C=CCS
InChIInChI=1S/C8H7F3N2OS/c9-8(10,11)6-5(2-1-3-15)7(14)13-4-12-6/h1-2,4,15H,3H2,(H,12,13,14)
InChIKeyMBRQLKFLZYFPEI-UHFFFAOYSA-N
XLogP1.73
TPSA45.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1H-pyrimidin-6-one
CID 137262447
S-[3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enyl] ethanethioate
CID 169457824
5-(3-azidoprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 169462315
5-(3-aminoprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 169464105
5-[3-(methylamino)prop-1-enyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 169474177
5-(3-bromoprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 169476050
5-(3-chloroprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 169477901
3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enamide
CID 169482312
3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]prop-2-enenitrile
CID 169483977
5-(4-sulfanylbut-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 170478940
S-[4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enyl] ethanethioate
CID 170480732
4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enal
CID 170482461

Frequently Asked Questions

What is the IUPAC name of 5-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 169455771) is 5-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1[nH]cnc(C(F)(F)F)c1C=CCS.
What is the InChIKey of 5-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is MBRQLKFLZYFPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2OS/c9-8(10,11)6-5(2-1-3-15)7(14)13-4-12-6/h1-2,4,15H,3H2,(H,12,13,14).
What are the key properties of 5-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 236.22 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-sulfanylprop-1-enyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 169455771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).