5-phenyl-3H-1,3-benzoxazole-2-thione

C13H9NOS — CID 3032663

IUPAC5-phenyl-3H-1,3-benzoxazole-2-thione
SMILESS=c1[nH]c2cc(-c3ccccc3)ccc2o1
InChIInChI=1S/C13H9NOS/c16-13-14-11-8-10(6-7-12(11)15-13)9-4-2-1-3-5-9/h1-8H,(H,14,16)
InChIKeyQKLMWNVNJBXKRG-UHFFFAOYSA-N
MW227.29 g/mol
LogP4.16
Rot. Bonds1

About 5-phenyl-3H-1,3-benzoxazole-2-thione

5-phenyl-3H-1,3-benzoxazole-2-thione (PubChem CID 3032663) has the molecular formula C13H9NOS and a molecular weight of 227.29 g/mol. Its IUPAC name is 5-phenyl-3H-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name5-phenyl-3H-1,3-benzoxazole-2-thione
PubChem CID3032663
Molecular FormulaC13H9NOS
Molecular Weight227.29 g/mol
Exact Mass227.04
IUPAC Name5-phenyl-3H-1,3-benzoxazole-2-thione
SMILESS=c1[nH]c2cc(-c3ccccc3)ccc2o1
InChIInChI=1S/C13H9NOS/c16-13-14-11-8-10(6-7-12(11)15-13)9-4-2-1-3-5-9/h1-8H,(H,14,16)
InChIKeyQKLMWNVNJBXKRG-UHFFFAOYSA-N
XLogP4.16
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-phenyl-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 5-phenyl-3H-1,3-benzoxazole-2-thione?
The IUPAC name of 5-phenyl-3H-1,3-benzoxazole-2-thione (CID 3032663) is 5-phenyl-3H-1,3-benzoxazole-2-thione.
What is the SMILES notation for 5-phenyl-3H-1,3-benzoxazole-2-thione?
The canonical SMILES for 5-phenyl-3H-1,3-benzoxazole-2-thione is S=c1[nH]c2cc(-c3ccccc3)ccc2o1.
What is the InChIKey of 5-phenyl-3H-1,3-benzoxazole-2-thione?
The InChIKey is QKLMWNVNJBXKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NOS/c16-13-14-11-8-10(6-7-12(11)15-13)9-4-2-1-3-5-9/h1-8H,(H,14,16).
What are the key properties of 5-phenyl-3H-1,3-benzoxazole-2-thione?
5-phenyl-3H-1,3-benzoxazole-2-thione has a molecular weight of 227.29 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 3032663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).