6-(pentafluoro-λ6-sulfanyl)-3H-1,3-benzoxazole-2-thione

C7H4F5NOS2 — CID 71669214

IUPAC6-(pentafluoro-λ6-sulfanyl)-3H-1,3-benzoxazole-2-thione
SMILESFS(F)(F)(F)(F)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C7H4F5NOS2/c8-16(9,10,11,12)4-1-2-5-6(3-4)14-7(15)13-5/h1-3H,(H,13,15)
InChIKeyGSNWPGIYCKNVOH-UHFFFAOYSA-N
MW277.24 g/mol
LogP5.15
Rot. Bonds1

About 6-(pentafluoro-λ6-sulfanyl)-3H-1,3-benzoxazole-2-thione

6-(pentafluoro-λ6-sulfanyl)-3H-1,3-benzoxazole-2-thione (PubChem CID 71669214) has the molecular formula C7H4F5NOS2 and a molecular weight of 277.24 g/mol. Its IUPAC name is 6-(pentafluoro-λ6-sulfanyl)-3H-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name6-(pentafluoro-λ6-sulfanyl)-3H-1,3-benzoxazole-2-thione
PubChem CID71669214
Molecular FormulaC7H4F5NOS2
Molecular Weight277.24 g/mol
Exact Mass276.97
IUPAC Name6-(pentafluoro-λ6-sulfanyl)-3H-1,3-benzoxazole-2-thione
SMILESFS(F)(F)(F)(F)c1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C7H4F5NOS2/c8-16(9,10,11,12)4-1-2-5-6(3-4)14-7(15)13-5/h1-3H,(H,13,15)
InChIKeyGSNWPGIYCKNVOH-UHFFFAOYSA-N
XLogP5.15
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.24
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(pentafluoro-λ6-sulfanyl)-3H-1,3-benzoxazole-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 6-(pentafluoro-λ6-sulfanyl)-3H-1,3-benzoxazole-2-thione?
The IUPAC name of 6-(pentafluoro-λ6-sulfanyl)-3H-1,3-benzoxazole-2-thione (CID 71669214) is 6-(pentafluoro-λ6-sulfanyl)-3H-1,3-benzoxazole-2-thione.
What is the SMILES notation for 6-(pentafluoro-λ6-sulfanyl)-3H-1,3-benzoxazole-2-thione?
The canonical SMILES for 6-(pentafluoro-λ6-sulfanyl)-3H-1,3-benzoxazole-2-thione is FS(F)(F)(F)(F)c1ccc2[nH]c(=S)oc2c1.
What is the InChIKey of 6-(pentafluoro-λ6-sulfanyl)-3H-1,3-benzoxazole-2-thione?
The InChIKey is GSNWPGIYCKNVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F5NOS2/c8-16(9,10,11,12)4-1-2-5-6(3-4)14-7(15)13-5/h1-3H,(H,13,15).
What are the key properties of 6-(pentafluoro-λ6-sulfanyl)-3H-1,3-benzoxazole-2-thione?
6-(pentafluoro-λ6-sulfanyl)-3H-1,3-benzoxazole-2-thione has a molecular weight of 277.24 g/mol, XLogP of 5.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pentafluoro-λ6-sulfanyl)-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 71669214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).