5-(1,2-dihydroxy-3-sulfanylpropyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

C8H9F3N2O3S — CID 170820519

IUPAC5-(1,2-dihydroxy-3-sulfanylpropyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C(F)(F)F)c1C(O)C(O)CS
InChIInChI=1S/C8H9F3N2O3S/c9-8(10,11)6-4(5(15)3(14)1-17)7(16)13-2-12-6/h2-3,5,14-15,17H,1H2,(H,12,13,16)
InChIKeyWOFLXQCQVAIRFN-UHFFFAOYSA-N
MW270.23 g/mol
LogP0.11
Rot. Bonds3

About 5-(1,2-dihydroxy-3-sulfanylpropyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one

5-(1,2-dihydroxy-3-sulfanylpropyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 170820519) has the molecular formula C8H9F3N2O3S and a molecular weight of 270.23 g/mol. Its IUPAC name is 5-(1,2-dihydroxy-3-sulfanylpropyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(1,2-dihydroxy-3-sulfanylpropyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID170820519
Molecular FormulaC8H9F3N2O3S
Molecular Weight270.23 g/mol
Exact Mass270.03
IUPAC Name5-(1,2-dihydroxy-3-sulfanylpropyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(C(F)(F)F)c1C(O)C(O)CS
InChIInChI=1S/C8H9F3N2O3S/c9-8(10,11)6-4(5(15)3(14)1-17)7(16)13-2-12-6/h2-3,5,14-15,17H,1H2,(H,12,13,16)
InChIKeyWOFLXQCQVAIRFN-UHFFFAOYSA-N
XLogP0.11
TPSA86.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[1,2-dihydroxy-3-(methylamino)propyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 171858584
2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]acetic acid
CID 136758159
5-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-1H-pyrimidin-6-one
CID 171873778
7-(1,2-dihydroxy-3-sulfanylpropyl)-3H-quinazolin-4-one
CID 170820639
5-acetyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135850586
5-(3-hydroxyprop-1-ynyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 169485474
5-(3-azido-1,2-dihydroxypropyl)-4-hydroxy-1H-pyrimidin-6-one
CID 170825708
5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
CID 151504081
methyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-5-yl]but-3-enoate
CID 170501498
5-bromo-4-(1,1,2,2,2-pentafluoroethyl)-1H-pyrimidin-6-one
CID 135997677
5-bromo-4-(1,1-difluoroethyl)-1H-pyrimidin-6-one
CID 136931250
5-chloro-4-(2-fluoropropan-2-yl)-1H-pyrimidin-6-one
CID 135627623

Frequently Asked Questions

What is the IUPAC name of 5-(1,2-dihydroxy-3-sulfanylpropyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(1,2-dihydroxy-3-sulfanylpropyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 170820519) is 5-(1,2-dihydroxy-3-sulfanylpropyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(1,2-dihydroxy-3-sulfanylpropyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(1,2-dihydroxy-3-sulfanylpropyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1[nH]cnc(C(F)(F)F)c1C(O)C(O)CS.
What is the InChIKey of 5-(1,2-dihydroxy-3-sulfanylpropyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is WOFLXQCQVAIRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3S/c9-8(10,11)6-4(5(15)3(14)1-17)7(16)13-2-12-6/h2-3,5,14-15,17H,1H2,(H,12,13,16).
What are the key properties of 5-(1,2-dihydroxy-3-sulfanylpropyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-(1,2-dihydroxy-3-sulfanylpropyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 270.23 g/mol, XLogP of 0.11, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-dihydroxy-3-sulfanylpropyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 170820519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).