2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-6-thione

C8H8F4N2OS — CID 106476416

IUPAC2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-6-thione
SMILESFC(F)C(F)(F)COCc1nccc(=S)[nH]1
InChIInChI=1S/C8H8F4N2OS/c9-7(10)8(11,12)4-15-3-5-13-2-1-6(16)14-5/h1-2,7H,3-4H2,(H,13,14,16)
InChIKeySMQBQXJEWGARMG-UHFFFAOYSA-N
MW256.22 g/mol
LogP2.56
Rot. Bonds5

About 2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-6-thione

2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-6-thione (PubChem CID 106476416) has the molecular formula C8H8F4N2OS and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-6-thione
PubChem CID106476416
Molecular FormulaC8H8F4N2OS
Molecular Weight256.22 g/mol
Exact Mass256.03
IUPAC Name2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-6-thione
SMILESFC(F)C(F)(F)COCc1nccc(=S)[nH]1
InChIInChI=1S/C8H8F4N2OS/c9-7(10)8(11,12)4-15-3-5-13-2-1-6(16)14-5/h1-2,7H,3-4H2,(H,13,14,16)
InChIKeySMQBQXJEWGARMG-UHFFFAOYSA-N
XLogP2.56
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_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-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-6-thione (CID 106476416) is 2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-6-thione is FC(F)C(F)(F)COCc1nccc(=S)[nH]1.
What is the InChIKey of 2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-6-thione?
The InChIKey is SMQBQXJEWGARMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F4N2OS/c9-7(10)8(11,12)4-15-3-5-13-2-1-6(16)14-5/h1-2,7H,3-4H2,(H,13,14,16).
What are the key properties of 2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-6-thione?
2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-6-thione has a molecular weight of 256.22 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).