4-bromo-6-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione

C8H3BrF3NS2 — CID 53216848

IUPAC4-bromo-6-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione
SMILESFC(F)(F)c1cc(Br)c2[nH]c(=S)sc2c1
InChIInChI=1S/C8H3BrF3NS2/c9-4-1-3(8(10,11)12)2-5-6(4)13-7(14)15-5/h1-2H,(H,13,14)
InChIKeyHAIZUSNDTLOTKR-UHFFFAOYSA-N
MW314.15 g/mol
LogP4.74
Rot. Bonds

About 4-bromo-6-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione

4-bromo-6-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione (PubChem CID 53216848) has the molecular formula C8H3BrF3NS2 and a molecular weight of 314.15 g/mol. Its IUPAC name is 4-bromo-6-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name4-bromo-6-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione
PubChem CID53216848
Molecular FormulaC8H3BrF3NS2
Molecular Weight314.15 g/mol
Exact Mass312.88
IUPAC Name4-bromo-6-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione
SMILESFC(F)(F)c1cc(Br)c2[nH]c(=S)sc2c1
InChIInChI=1S/C8H3BrF3NS2/c9-4-1-3(8(10,11)12)2-5-6(4)13-7(14)15-5/h1-2H,(H,13,14)
InChIKeyHAIZUSNDTLOTKR-UHFFFAOYSA-N
XLogP4.74
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 4-bromo-6-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione (CID 53216848) is 4-bromo-6-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 4-bromo-6-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 4-bromo-6-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione is FC(F)(F)c1cc(Br)c2[nH]c(=S)sc2c1.
What is the InChIKey of 4-bromo-6-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione?
The InChIKey is HAIZUSNDTLOTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrF3NS2/c9-4-1-3(8(10,11)12)2-5-6(4)13-7(14)15-5/h1-2H,(H,13,14).
What are the key properties of 4-bromo-6-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione?
4-bromo-6-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione has a molecular weight of 314.15 g/mol, XLogP of 4.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 53216848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).