2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-6-thione

C8H9F3N2OS — CID 106476358

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-6-thione
SMILESFC(F)(F)COCCc1nccc(=S)[nH]1
InChIInChI=1S/C8H9F3N2OS/c9-8(10,11)5-14-4-2-6-12-3-1-7(15)13-6/h1,3H,2,4-5H2,(H,12,13,15)
InChIKeyKXBYNUARANKZAV-UHFFFAOYSA-N
MW238.23 g/mol
LogP2.26
Rot. Bonds4

About 2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-6-thione

2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-6-thione (PubChem CID 106476358) has the molecular formula C8H9F3N2OS and a molecular weight of 238.23 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-6-thione
PubChem CID106476358
Molecular FormulaC8H9F3N2OS
Molecular Weight238.23 g/mol
Exact Mass238.04
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-6-thione
SMILESFC(F)(F)COCCc1nccc(=S)[nH]1
InChIInChI=1S/C8H9F3N2OS/c9-8(10,11)5-14-4-2-6-12-3-1-7(15)13-6/h1,3H,2,4-5H2,(H,12,13,15)
InChIKeyKXBYNUARANKZAV-UHFFFAOYSA-N
XLogP2.26
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-6-thione?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-6-thione (CID 106476358) is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-6-thione?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-6-thione is FC(F)(F)COCCc1nccc(=S)[nH]1.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-6-thione?
The InChIKey is KXBYNUARANKZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2OS/c9-8(10,11)5-14-4-2-6-12-3-1-7(15)13-6/h1,3H,2,4-5H2,(H,12,13,15).
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-6-thione?
2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-6-thione has a molecular weight of 238.23 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).