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

C8H4F3NOS2 — CID 133059937

IUPAC4-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione
SMILESFC(F)(F)Oc1cccc2sc(=S)[nH]c12
InChIInChI=1S/C8H4F3NOS2/c9-8(10,11)13-4-2-1-3-5-6(4)12-7(14)15-5/h1-3H,(H,12,14)
InChIKeyLMDAJBMGLMMLJH-UHFFFAOYSA-N
MW251.25 g/mol
LogP3.86
Rot. Bonds1

About 4-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione

4-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione (PubChem CID 133059937) has the molecular formula C8H4F3NOS2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 4-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name4-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione
PubChem CID133059937
Molecular FormulaC8H4F3NOS2
Molecular Weight251.25 g/mol
Exact Mass250.97
IUPAC Name4-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione
SMILESFC(F)(F)Oc1cccc2sc(=S)[nH]c12
InChIInChI=1S/C8H4F3NOS2/c9-8(10,11)13-4-2-1-3-5-6(4)12-7(14)15-5/h1-3H,(H,12,14)
InChIKeyLMDAJBMGLMMLJH-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 4-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 4-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione (CID 133059937) is 4-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 4-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 4-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione is FC(F)(F)Oc1cccc2sc(=S)[nH]c12.
What is the InChIKey of 4-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione?
The InChIKey is LMDAJBMGLMMLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NOS2/c9-8(10,11)13-4-2-1-3-5-6(4)12-7(14)15-5/h1-3H,(H,12,14).
What are the key properties of 4-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione?
4-(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 4-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 133059937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).