4,5,6,7-tetrafluoro-3H-1,3-benzothiazole-2-thione

C7HF4NS2 — CID 11160776

IUPAC4,5,6,7-tetrafluoro-3H-1,3-benzothiazole-2-thione
SMILESFc1c(F)c(F)c2sc(=S)[nH]c2c1F
InChIInChI=1S/C7HF4NS2/c8-1-2(9)4(11)6-5(3(1)10)12-7(13)14-6/h(H,12,13)
InChIKeyAVWSRQLOHNLLTF-UHFFFAOYSA-N
MW239.22 g/mol
LogP3.52
Rot. Bonds

About 4,5,6,7-tetrafluoro-3H-1,3-benzothiazole-2-thione

4,5,6,7-tetrafluoro-3H-1,3-benzothiazole-2-thione (PubChem CID 11160776) has the molecular formula C7HF4NS2 and a molecular weight of 239.22 g/mol. Its IUPAC name is 4,5,6,7-tetrafluoro-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name4,5,6,7-tetrafluoro-3H-1,3-benzothiazole-2-thione
PubChem CID11160776
Molecular FormulaC7HF4NS2
Molecular Weight239.22 g/mol
Exact Mass238.95
IUPAC Name4,5,6,7-tetrafluoro-3H-1,3-benzothiazole-2-thione
SMILESFc1c(F)c(F)c2sc(=S)[nH]c2c1F
InChIInChI=1S/C7HF4NS2/c8-1-2(9)4(11)6-5(3(1)10)12-7(13)14-6/h(H,12,13)
InChIKeyAVWSRQLOHNLLTF-UHFFFAOYSA-N
XLogP3.52
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4,5,6,7-tetrafluoro-3H-1,3-benzothiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrafluoro-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 4,5,6,7-tetrafluoro-3H-1,3-benzothiazole-2-thione (CID 11160776) is 4,5,6,7-tetrafluoro-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 4,5,6,7-tetrafluoro-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 4,5,6,7-tetrafluoro-3H-1,3-benzothiazole-2-thione is Fc1c(F)c(F)c2sc(=S)[nH]c2c1F.
What is the InChIKey of 4,5,6,7-tetrafluoro-3H-1,3-benzothiazole-2-thione?
The InChIKey is AVWSRQLOHNLLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HF4NS2/c8-1-2(9)4(11)6-5(3(1)10)12-7(13)14-6/h(H,12,13).
What are the key properties of 4,5,6,7-tetrafluoro-3H-1,3-benzothiazole-2-thione?
4,5,6,7-tetrafluoro-3H-1,3-benzothiazole-2-thione has a molecular weight of 239.22 g/mol, XLogP of 3.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrafluoro-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 11160776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).