4-phenyl-4H-1,3-oxazole-5-thione

C9H7NOS — CID 173257979

IUPAC4-phenyl-4H-1,3-oxazole-5-thione
SMILESS=C1OC=NC1c1ccccc1
InChIInChI=1S/C9H7NOS/c12-9-8(10-6-11-9)7-4-2-1-3-5-7/h1-6,8H
InChIKeyGALWKQPBYFEXBZ-UHFFFAOYSA-N
MW177.23 g/mol
LogP2.11
Rot. Bonds1

About 4-phenyl-4H-1,3-oxazole-5-thione

4-phenyl-4H-1,3-oxazole-5-thione (PubChem CID 173257979) has the molecular formula C9H7NOS and a molecular weight of 177.23 g/mol. Its IUPAC name is 4-phenyl-4H-1,3-oxazole-5-thione.

Molecular Properties

Compound Name4-phenyl-4H-1,3-oxazole-5-thione
PubChem CID173257979
Molecular FormulaC9H7NOS
Molecular Weight177.23 g/mol
Exact Mass177.02
IUPAC Name4-phenyl-4H-1,3-oxazole-5-thione
SMILESS=C1OC=NC1c1ccccc1
InChIInChI=1S/C9H7NOS/c12-9-8(10-6-11-9)7-4-2-1-3-5-7/h1-6,8H
InChIKeyGALWKQPBYFEXBZ-UHFFFAOYSA-N
XLogP2.11
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-4H-1,3-oxazole-5-thione?
The IUPAC name of 4-phenyl-4H-1,3-oxazole-5-thione (CID 173257979) is 4-phenyl-4H-1,3-oxazole-5-thione.
What is the SMILES notation for 4-phenyl-4H-1,3-oxazole-5-thione?
The canonical SMILES for 4-phenyl-4H-1,3-oxazole-5-thione is S=C1OC=NC1c1ccccc1.
What is the InChIKey of 4-phenyl-4H-1,3-oxazole-5-thione?
The InChIKey is GALWKQPBYFEXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NOS/c12-9-8(10-6-11-9)7-4-2-1-3-5-7/h1-6,8H.
What are the key properties of 4-phenyl-4H-1,3-oxazole-5-thione?
4-phenyl-4H-1,3-oxazole-5-thione has a molecular weight of 177.23 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-4H-1,3-oxazole-5-thione is sourced from PubChem (CID 173257979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).