2-(4-bromo-3-chloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole

C7H6BrClF3NS2 — CID 146476592

IUPAC2-(4-bromo-3-chloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole
SMILESFC(F)(Br)C(F)(Cl)CCSc1nccs1
InChIInChI=1S/C7H6BrClF3NS2/c8-7(11,12)6(9,10)1-3-14-5-13-2-4-15-5/h2,4H,1,3H2
InChIKeyXHNNCKXUVRDMOS-UHFFFAOYSA-N
MW340.62 g/mol
LogP4.52
Rot. Bonds5

About 2-(4-bromo-3-chloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole

2-(4-bromo-3-chloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole (PubChem CID 146476592) has the molecular formula C7H6BrClF3NS2 and a molecular weight of 340.62 g/mol. Its IUPAC name is 2-(4-bromo-3-chloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole.

Molecular Properties

Compound Name2-(4-bromo-3-chloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole
PubChem CID146476592
Molecular FormulaC7H6BrClF3NS2
Molecular Weight340.62 g/mol
Exact Mass338.88
IUPAC Name2-(4-bromo-3-chloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole
SMILESFC(F)(Br)C(F)(Cl)CCSc1nccs1
InChIInChI=1S/C7H6BrClF3NS2/c8-7(11,12)6(9,10)1-3-14-5-13-2-4-15-5/h2,4H,1,3H2
InChIKeyXHNNCKXUVRDMOS-UHFFFAOYSA-N
XLogP4.52
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.62
LogP ≤ 54.52
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-(4-bromo-3-chloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole?
The IUPAC name of 2-(4-bromo-3-chloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole (CID 146476592) is 2-(4-bromo-3-chloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole.
What is the SMILES notation for 2-(4-bromo-3-chloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole?
The canonical SMILES for 2-(4-bromo-3-chloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole is FC(F)(Br)C(F)(Cl)CCSc1nccs1.
What is the InChIKey of 2-(4-bromo-3-chloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole?
The InChIKey is XHNNCKXUVRDMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClF3NS2/c8-7(11,12)6(9,10)1-3-14-5-13-2-4-15-5/h2,4H,1,3H2.
What are the key properties of 2-(4-bromo-3-chloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole?
2-(4-bromo-3-chloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole has a molecular weight of 340.62 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-chloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole is sourced from PubChem (CID 146476592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).