6-fluoro-3H-1,3-benzothiazole-2-thione

C7H4FNS2 — CID 2737353

IUPAC6-fluoro-3H-1,3-benzothiazole-2-thione
SMILESFc1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C7H4FNS2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
InChIKeyXDZVUKOOUHIRKY-UHFFFAOYSA-N
MW185.25 g/mol
LogP3.10
Rot. Bonds

About 6-fluoro-3H-1,3-benzothiazole-2-thione

6-fluoro-3H-1,3-benzothiazole-2-thione (PubChem CID 2737353) has the molecular formula C7H4FNS2 and a molecular weight of 185.25 g/mol. Its IUPAC name is 6-fluoro-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name6-fluoro-3H-1,3-benzothiazole-2-thione
PubChem CID2737353
Molecular FormulaC7H4FNS2
Molecular Weight185.25 g/mol
Exact Mass184.98
IUPAC Name6-fluoro-3H-1,3-benzothiazole-2-thione
SMILESFc1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C7H4FNS2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
InChIKeyXDZVUKOOUHIRKY-UHFFFAOYSA-N
XLogP3.10
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 53.10
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 6-fluoro-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 6-fluoro-3H-1,3-benzothiazole-2-thione (CID 2737353) is 6-fluoro-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 6-fluoro-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 6-fluoro-3H-1,3-benzothiazole-2-thione is Fc1ccc2[nH]c(=S)sc2c1.
What is the InChIKey of 6-fluoro-3H-1,3-benzothiazole-2-thione?
The InChIKey is XDZVUKOOUHIRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4FNS2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10).
What are the key properties of 6-fluoro-3H-1,3-benzothiazole-2-thione?
6-fluoro-3H-1,3-benzothiazole-2-thione has a molecular weight of 185.25 g/mol, XLogP of 3.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 2737353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).