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

C8H4F3NOS2 — CID 10562689

IUPAC6-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione
SMILESFC(F)(F)Oc1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C8H4F3NOS2/c9-8(10,11)13-4-1-2-5-6(3-4)15-7(14)12-5/h1-3H,(H,12,14)
InChIKeyRBTZKWXZXZEIEF-UHFFFAOYSA-N
MW251.25 g/mol
LogP3.86
Rot. Bonds1

About 6-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione

6-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione (PubChem CID 10562689) has the molecular formula C8H4F3NOS2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 6-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name6-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione
PubChem CID10562689
Molecular FormulaC8H4F3NOS2
Molecular Weight251.25 g/mol
Exact Mass250.97
IUPAC Name6-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione
SMILESFC(F)(F)Oc1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C8H4F3NOS2/c9-8(10,11)13-4-1-2-5-6(3-4)15-7(14)12-5/h1-3H,(H,12,14)
InChIKeyRBTZKWXZXZEIEF-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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Related Compounds

6-Ethoxy-2-mercaptobenzothiazole
CID 719344
5-methoxybenzothiazole-2(3H)-thione
CID 2830679
6-Methoxybenzo[d]thiazole-2(3H)-thione
CID 11401345
2(3H)-Benzothiazolimine, 3-methyl-6-(trifluoromethoxy)-
CID 3076399
2-Mercaptobenzo[d]thiazol-6-ol
CID 10197960
3-Propyl-6-(trifluoromethoxy)benzothiazole-2(3H)-imine
CID 3076403
2(3H)-Benzothiazolimine, 3-[3-(methylthio)propyl]-6-(trifluoromethoxy)-
CID 10543830
2-[2-Imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanethiol
CID 11119947
3-[2-(Methylthio)ethyl]-6-(trifluoromethoxy)benzothiazole-2(3H)-imine
CID 14674476
3-Ethyl-6-(trifluoromethoxy)-1,3-benzothiazol-2(3H)-imine--hydrogen chloride (1/1)
CID 3076400
2(3H)-Benzothiazolimine, 3-(2-propenyl)-6-(trifluoromethoxy)-, monohydrobromide
CID 3076404
2(3H)-Benzothiazolimine, 3-(3-butenyl)-6-(trifluoromethoxy)-, monohydrobromide
CID 3076406

Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 6-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione (CID 10562689) is 6-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 6-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 6-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione is FC(F)(F)Oc1ccc2[nH]c(=S)sc2c1.
What is the InChIKey of 6-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione?
The InChIKey is RBTZKWXZXZEIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NOS2/c9-8(10,11)13-4-1-2-5-6(3-4)15-7(14)12-5/h1-3H,(H,12,14).
What are the key properties of 6-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione?
6-(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 6-(trifluoromethoxy)-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 10562689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).