2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-thiazole

C6H5BrF3NS2 — CID 64758728

IUPAC2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-thiazole
SMILESFC(F)(F)C(Br)CSc1nccs1
InChIInChI=1S/C6H5BrF3NS2/c7-4(6(8,9)10)3-13-5-11-1-2-12-5/h1-2,4H,3H2
InChIKeyYYRBCGINDUQLTF-UHFFFAOYSA-N
MW292.14 g/mol
LogP3.56
Rot. Bonds3

About 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-thiazole

2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-thiazole (PubChem CID 64758728) has the molecular formula C6H5BrF3NS2 and a molecular weight of 292.14 g/mol. Its IUPAC name is 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-thiazole.

Molecular Properties

Compound Name2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-thiazole
PubChem CID64758728
Molecular FormulaC6H5BrF3NS2
Molecular Weight292.14 g/mol
Exact Mass290.90
IUPAC Name2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-thiazole
SMILESFC(F)(F)C(Br)CSc1nccs1
InChIInChI=1S/C6H5BrF3NS2/c7-4(6(8,9)10)3-13-5-11-1-2-12-5/h1-2,4H,3H2
InChIKeyYYRBCGINDUQLTF-UHFFFAOYSA-N
XLogP3.56
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-thiazole?
The IUPAC name of 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-thiazole (CID 64758728) is 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-thiazole.
What is the SMILES notation for 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-thiazole?
The canonical SMILES for 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-thiazole is FC(F)(F)C(Br)CSc1nccs1.
What is the InChIKey of 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-thiazole?
The InChIKey is YYRBCGINDUQLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrF3NS2/c7-4(6(8,9)10)3-13-5-11-1-2-12-5/h1-2,4H,3H2.
What are the key properties of 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-thiazole?
2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-thiazole has a molecular weight of 292.14 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-1,3-thiazole is sourced from PubChem (CID 64758728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).