5-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione

C8H4F3NS2 — CID 685979

IUPAC5-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione
SMILESFC(F)(F)c1ccc2sc(=S)[nH]c2c1
InChIInChI=1S/C8H4F3NS2/c9-8(10,11)4-1-2-6-5(3-4)12-7(13)14-6/h1-3H,(H,12,13)
InChIKeyDJRUWESABPZMRB-UHFFFAOYSA-N
MW235.26 g/mol
LogP3.98
Rot. Bonds

About 5-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione

5-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione (PubChem CID 685979) has the molecular formula C8H4F3NS2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 5-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name5-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione
PubChem CID685979
Molecular FormulaC8H4F3NS2
Molecular Weight235.26 g/mol
Exact Mass234.97
IUPAC Name5-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione
SMILESFC(F)(F)c1ccc2sc(=S)[nH]c2c1
InChIInChI=1S/C8H4F3NS2/c9-8(10,11)4-1-2-6-5(3-4)12-7(13)14-6/h1-3H,(H,12,13)
InChIKeyDJRUWESABPZMRB-UHFFFAOYSA-N
XLogP3.98
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 53.98
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 5-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 5-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione (CID 685979) is 5-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 5-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 5-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione is FC(F)(F)c1ccc2sc(=S)[nH]c2c1.
What is the InChIKey of 5-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione?
The InChIKey is DJRUWESABPZMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NS2/c9-8(10,11)4-1-2-6-5(3-4)12-7(13)14-6/h1-3H,(H,12,13).
What are the key properties of 5-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione?
5-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione has a molecular weight of 235.26 g/mol, XLogP of 3.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 685979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).