5-acetyl-3-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione

C9H9F3N2O3S — CID 106433173

IUPAC5-acetyl-3-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(CCSC(F)(F)F)c1=O
InChIInChI=1S/C9H9F3N2O3S/c1-5(15)6-4-13-8(17)14(7(6)16)2-3-18-9(10,11)12/h4H,2-3H2,1H3,(H,13,17)
InChIKeyZJSLTASOBVDPPS-UHFFFAOYSA-N
MW282.24 g/mol
LogP0.99
Rot. Bonds4

About 5-acetyl-3-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione

5-acetyl-3-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione (PubChem CID 106433173) has the molecular formula C9H9F3N2O3S and a molecular weight of 282.24 g/mol. Its IUPAC name is 5-acetyl-3-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione
PubChem CID106433173
Molecular FormulaC9H9F3N2O3S
Molecular Weight282.24 g/mol
Exact Mass282.03
IUPAC Name5-acetyl-3-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(CCSC(F)(F)F)c1=O
InChIInChI=1S/C9H9F3N2O3S/c1-5(15)6-4-13-8(17)14(7(6)16)2-3-18-9(10,11)12/h4H,2-3H2,1H3,(H,13,17)
InChIKeyZJSLTASOBVDPPS-UHFFFAOYSA-N
XLogP0.99
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione (CID 106433173) is 5-acetyl-3-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione is CC(=O)c1c[nH]c(=O)n(CCSC(F)(F)F)c1=O.
What is the InChIKey of 5-acetyl-3-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione?
The InChIKey is ZJSLTASOBVDPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3S/c1-5(15)6-4-13-8(17)14(7(6)16)2-3-18-9(10,11)12/h4H,2-3H2,1H3,(H,13,17).
What are the key properties of 5-acetyl-3-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione?
5-acetyl-3-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 282.24 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-[2-(trifluoromethylsulfanyl)ethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 106433173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).