2-sulfinyl-6-(trifluoromethyl)-1H-pyrimidin-4-one

C5H3F3N2O2S — CID 88612580

IUPAC2-sulfinyl-6-(trifluoromethyl)-1H-pyrimidin-4-one
SMILESO=S=c1[nH]c(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C5H3F3N2O2S/c6-5(7,8)2-1-3(11)10-4(9-2)13-12/h1,9H,(H,10,11)
InChIKeyGWMHMZSSMZRKJA-UHFFFAOYSA-N
MW212.15 g/mol
LogP0.47
Rot. Bonds

About 2-sulfinyl-6-(trifluoromethyl)-1H-pyrimidin-4-one

2-sulfinyl-6-(trifluoromethyl)-1H-pyrimidin-4-one (PubChem CID 88612580) has the molecular formula C5H3F3N2O2S and a molecular weight of 212.15 g/mol. Its IUPAC name is 2-sulfinyl-6-(trifluoromethyl)-1H-pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfinyl-6-(trifluoromethyl)-1H-pyrimidin-4-one
PubChem CID88612580
Molecular FormulaC5H3F3N2O2S
Molecular Weight212.15 g/mol
Exact Mass211.99
IUPAC Name2-sulfinyl-6-(trifluoromethyl)-1H-pyrimidin-4-one
SMILESO=S=c1[nH]c(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C5H3F3N2O2S/c6-5(7,8)2-1-3(11)10-4(9-2)13-12/h1,9H,(H,10,11)
InChIKeyGWMHMZSSMZRKJA-UHFFFAOYSA-N
XLogP0.47
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.15
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Trifluoromethyl-2-thiouracil
CID 1239796
6-(Fluoromethyl)-2-mercapto-4-pyrimidinol
CID 3246120
6-(Difluoromethyl)-4-hydroxypyrimidine-2(1H)-thione
CID 22086189
1-Methyl-2-sulfanylidene-6-(trifluoromethyl)-2,3-dihydropyrimidin-4(1H)-one
CID 22340989
CID 56766371
CID 56766371
1-Acetyl-2-sulfanylidene-6-(trifluoromethyl)-2,3-dihydropyrimidin-4(1H)-one
CID 71410136
difluorotungsten;6-methanidyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 20707048
6-methyl-2-sulfinyl-1H-pyrimidin-4-one
CID 21065156
6-(difluoromethyl)-2-sulfanylidene-1H-pyrimidin-4-one;tungsten
CID 59899056
6-(difluoromethyl)-2-sulfanylidene-1H-pyrimidin-4-one;tungsten(2+)
CID 22086188

Frequently Asked Questions

What is the IUPAC name of 2-sulfinyl-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The IUPAC name of 2-sulfinyl-6-(trifluoromethyl)-1H-pyrimidin-4-one (CID 88612580) is 2-sulfinyl-6-(trifluoromethyl)-1H-pyrimidin-4-one.
What is the SMILES notation for 2-sulfinyl-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The canonical SMILES for 2-sulfinyl-6-(trifluoromethyl)-1H-pyrimidin-4-one is O=S=c1[nH]c(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of 2-sulfinyl-6-(trifluoromethyl)-1H-pyrimidin-4-one?
The InChIKey is GWMHMZSSMZRKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2O2S/c6-5(7,8)2-1-3(11)10-4(9-2)13-12/h1,9H,(H,10,11).
What are the key properties of 2-sulfinyl-6-(trifluoromethyl)-1H-pyrimidin-4-one?
2-sulfinyl-6-(trifluoromethyl)-1H-pyrimidin-4-one has a molecular weight of 212.15 g/mol, XLogP of 0.47, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfinyl-6-(trifluoromethyl)-1H-pyrimidin-4-one is sourced from PubChem (CID 88612580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).