5H-1,3-benzoxazole-4-thione

C7H5NOS — CID 22509383

IUPAC5H-1,3-benzoxazole-4-thione
SMILESS=C1CC=Cc2ocnc21
InChIInChI=1S/C7H5NOS/c10-6-3-1-2-5-7(6)8-4-9-5/h1-2,4H,3H2
InChIKeySQANCIQVRBGYLN-UHFFFAOYSA-N
MW151.19 g/mol
LogP1.81
Rot. Bonds

About 5H-1,3-benzoxazole-4-thione

5H-1,3-benzoxazole-4-thione (PubChem CID 22509383) has the molecular formula C7H5NOS and a molecular weight of 151.19 g/mol. Its IUPAC name is 5H-1,3-benzoxazole-4-thione.

Molecular Properties

Compound Name5H-1,3-benzoxazole-4-thione
PubChem CID22509383
Molecular FormulaC7H5NOS
Molecular Weight151.19 g/mol
Exact Mass151.01
IUPAC Name5H-1,3-benzoxazole-4-thione
SMILESS=C1CC=Cc2ocnc21
InChIInChI=1S/C7H5NOS/c10-6-3-1-2-5-7(6)8-4-9-5/h1-2,4H,3H2
InChIKeySQANCIQVRBGYLN-UHFFFAOYSA-N
XLogP1.81
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.19
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5H-1,3-benzoxazole-4-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 5H-1,3-benzoxazole-4-thione?
The IUPAC name of 5H-1,3-benzoxazole-4-thione (CID 22509383) is 5H-1,3-benzoxazole-4-thione.
What is the SMILES notation for 5H-1,3-benzoxazole-4-thione?
The canonical SMILES for 5H-1,3-benzoxazole-4-thione is S=C1CC=Cc2ocnc21.
What is the InChIKey of 5H-1,3-benzoxazole-4-thione?
The InChIKey is SQANCIQVRBGYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NOS/c10-6-3-1-2-5-7(6)8-4-9-5/h1-2,4H,3H2.
What are the key properties of 5H-1,3-benzoxazole-4-thione?
5H-1,3-benzoxazole-4-thione has a molecular weight of 151.19 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-1,3-benzoxazole-4-thione is sourced from PubChem (CID 22509383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).