6-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione

C9H11F3N2O2S — CID 106477718

IUPAC6-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(COCC(F)(F)F)[nH]1
InChIInChI=1S/C9H11F3N2O2S/c1-15-3-6-2-8(17)14-7(13-6)4-16-5-9(10,11)12/h2H,3-5H2,1H3,(H,13,14,17)
InChIKeyOHELZAKMUPPQAC-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.36
Rot. Bonds5

About 6-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione

6-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106477718) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is 6-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106477718
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Name6-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(COCC(F)(F)F)[nH]1
InChIInChI=1S/C9H11F3N2O2S/c1-15-3-6-2-8(17)14-7(13-6)4-16-5-9(10,11)12/h2H,3-5H2,1H3,(H,13,14,17)
InChIKeyOHELZAKMUPPQAC-UHFFFAOYSA-N
XLogP2.36
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106475693
6-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106476193
6-(methoxymethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106477610
2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477630
6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106477636
6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106477682
5-bromo-6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106480608
6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 113838976
6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 113839259
5-bromo-6-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 113839689
6-(methoxymethyl)-2-methyl-1H-pyrimidine-4-thione
CID 94077038
2-Ethyl-6-methoxymethyl-pyrimidine-4-thiol
CID 94077049

Frequently Asked Questions

What is the IUPAC name of 6-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione (CID 106477718) is 6-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione is COCc1cc(=S)nc(COCC(F)(F)F)[nH]1.
What is the InChIKey of 6-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is OHELZAKMUPPQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c1-15-3-6-2-8(17)14-7(13-6)4-16-5-9(10,11)12/h2H,3-5H2,1H3,(H,13,14,17).
What are the key properties of 6-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione?
6-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 268.26 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).