7-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione

C8H4F3NOS2 — CID 133063747

IUPAC7-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione
SMILESFC(F)(F)Oc1cccc2[nH]c(=S)sc12
InChIInChI=1S/C8H4F3NOS2/c9-8(10,11)13-5-3-1-2-4-6(5)15-7(14)12-4/h1-3H,(H,12,14)
InChIKeyCYXHHFXEJYUHKQ-UHFFFAOYSA-N
MW251.25 g/mol
LogP3.86
Rot. Bonds1

About 7-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione

7-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione (PubChem CID 133063747) has the molecular formula C8H4F3NOS2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 7-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name7-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione
PubChem CID133063747
Molecular FormulaC8H4F3NOS2
Molecular Weight251.25 g/mol
Exact Mass250.97
IUPAC Name7-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione
SMILESFC(F)(F)Oc1cccc2[nH]c(=S)sc12
InChIInChI=1S/C8H4F3NOS2/c9-8(10,11)13-5-3-1-2-4-6(5)15-7(14)12-4/h1-3H,(H,12,14)
InChIKeyCYXHHFXEJYUHKQ-UHFFFAOYSA-N
XLogP3.86
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 7-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 7-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione (CID 133063747) is 7-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 7-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 7-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione is FC(F)(F)Oc1cccc2[nH]c(=S)sc12.
What is the InChIKey of 7-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione?
The InChIKey is CYXHHFXEJYUHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NOS2/c9-8(10,11)13-5-3-1-2-4-6(5)15-7(14)12-4/h1-3H,(H,12,14).
What are the key properties of 7-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione?
7-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione has a molecular weight of 251.25 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 133063747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).