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

C8H8BrF3N2OS — CID 106480819

IUPAC5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-6-thione
SMILESFC(F)(F)COCCc1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C8H8BrF3N2OS/c9-5-3-13-6(14-7(5)16)1-2-15-4-8(10,11)12/h3H,1-2,4H2,(H,13,14,16)
InChIKeyGSDSZJCLVXAZOB-UHFFFAOYSA-N
MW317.13 g/mol
LogP3.02
Rot. Bonds4

About 5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-6-thione

5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-6-thione (PubChem CID 106480819) has the molecular formula C8H8BrF3N2OS and a molecular weight of 317.13 g/mol. Its IUPAC name is 5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-6-thione
PubChem CID106480819
Molecular FormulaC8H8BrF3N2OS
Molecular Weight317.13 g/mol
Exact Mass315.95
IUPAC Name5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-6-thione
SMILESFC(F)(F)COCCc1ncc(Br)c(=S)[nH]1
InChIInChI=1S/C8H8BrF3N2OS/c9-5-3-13-6(14-7(5)16)1-2-15-4-8(10,11)12/h3H,1-2,4H2,(H,13,14,16)
InChIKeyGSDSZJCLVXAZOB-UHFFFAOYSA-N
XLogP3.02
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 53.02
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 5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-6-thione?
The IUPAC name of 5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-6-thione (CID 106480819) is 5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-6-thione?
The canonical SMILES for 5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-6-thione is FC(F)(F)COCCc1ncc(Br)c(=S)[nH]1.
What is the InChIKey of 5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-6-thione?
The InChIKey is GSDSZJCLVXAZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3N2OS/c9-5-3-13-6(14-7(5)16)1-2-15-4-8(10,11)12/h3H,1-2,4H2,(H,13,14,16).
What are the key properties of 5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-6-thione?
5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-6-thione has a molecular weight of 317.13 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-6-thione is sourced from PubChem (CID 106480819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).