4-phenyl-3H-1,3-oxazole-2-thione

C9H7NOS — CID 18402815

IUPAC4-phenyl-3H-1,3-oxazole-2-thione
SMILESS=c1[nH]c(-c2ccccc2)co1
InChIInChI=1S/C9H7NOS/c12-9-10-8(6-11-9)7-4-2-1-3-5-7/h1-6H,(H,10,12)
InChIKeyADWVAVYROMEPCK-UHFFFAOYSA-N
MW177.23 g/mol
LogP3.00
Rot. Bonds1

About 4-phenyl-3H-1,3-oxazole-2-thione

4-phenyl-3H-1,3-oxazole-2-thione (PubChem CID 18402815) has the molecular formula C9H7NOS and a molecular weight of 177.23 g/mol. Its IUPAC name is 4-phenyl-3H-1,3-oxazole-2-thione.

Molecular Properties

Compound Name4-phenyl-3H-1,3-oxazole-2-thione
PubChem CID18402815
Molecular FormulaC9H7NOS
Molecular Weight177.23 g/mol
Exact Mass177.02
IUPAC Name4-phenyl-3H-1,3-oxazole-2-thione
SMILESS=c1[nH]c(-c2ccccc2)co1
InChIInChI=1S/C9H7NOS/c12-9-10-8(6-11-9)7-4-2-1-3-5-7/h1-6H,(H,10,12)
InChIKeyADWVAVYROMEPCK-UHFFFAOYSA-N
XLogP3.00
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 53.00
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 4-phenyl-3H-1,3-oxazole-2-thione?
The IUPAC name of 4-phenyl-3H-1,3-oxazole-2-thione (CID 18402815) is 4-phenyl-3H-1,3-oxazole-2-thione.
What is the SMILES notation for 4-phenyl-3H-1,3-oxazole-2-thione?
The canonical SMILES for 4-phenyl-3H-1,3-oxazole-2-thione is S=c1[nH]c(-c2ccccc2)co1.
What is the InChIKey of 4-phenyl-3H-1,3-oxazole-2-thione?
The InChIKey is ADWVAVYROMEPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NOS/c12-9-10-8(6-11-9)7-4-2-1-3-5-7/h1-6H,(H,10,12).
What are the key properties of 4-phenyl-3H-1,3-oxazole-2-thione?
4-phenyl-3H-1,3-oxazole-2-thione has a molecular weight of 177.23 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3H-1,3-oxazole-2-thione is sourced from PubChem (CID 18402815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).