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

C9H7NOS — CID 14551982

IUPAC3-phenyl-2H-1,2-oxazole-5-thione
SMILESS=c1cc(-c2ccccc2)[nH]o1
InChIInChI=1S/C9H7NOS/c12-9-6-8(10-11-9)7-4-2-1-3-5-7/h1-6,10H
InChIKeyLUIFFSBWEFBAEP-UHFFFAOYSA-N
MW177.23 g/mol
LogP3.00
Rot. Bonds1

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

3-phenyl-2H-1,2-oxazole-5-thione (PubChem CID 14551982) has the molecular formula C9H7NOS and a molecular weight of 177.23 g/mol. Its IUPAC name is 3-phenyl-2H-1,2-oxazole-5-thione.

Molecular Properties

Compound Name3-phenyl-2H-1,2-oxazole-5-thione
PubChem CID14551982
Molecular FormulaC9H7NOS
Molecular Weight177.23 g/mol
Exact Mass177.02
IUPAC Name3-phenyl-2H-1,2-oxazole-5-thione
SMILESS=c1cc(-c2ccccc2)[nH]o1
InChIInChI=1S/C9H7NOS/c12-9-6-8(10-11-9)7-4-2-1-3-5-7/h1-6,10H
InChIKeyLUIFFSBWEFBAEP-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'}

Analyze 3-phenyl-2H-1,2-oxazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-Phenylmaleisoimide
CID 568654
N-Hydroxybenzenecarbothioamide
CID 12637482
Phenyloxazine
CID 53643691
3-(4-Fluorophenyl)-5-methyl-2,5-dihydro-1,2-oxazole
CID 91587883
4-fluoro-3-phenyl-5-sulfonyl-2H-1,2-oxazole
CID 141532872
N-methoxybenzenecarbothioamide
CID 125500232
Thiobenzoyloxazin
CID 129634604
3-Phenyl-2,5-dihydro-1,2-oxazole
CID 14642163
5-(Isothiocyanatomethyl)-3-phenyl-2,5-dihydro-1,2-oxazole
CID 56980359
N-methoxy-1-phenylethenamine
CID 57019938
3-Benzyl-2,5-dihydro-1,2-oxazole
CID 57044806
5-Butyl-3-phenyl-2,5-dihydro-1,2-oxazole
CID 57079399

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2H-1,2-oxazole-5-thione?
The IUPAC name of 3-phenyl-2H-1,2-oxazole-5-thione (CID 14551982) is 3-phenyl-2H-1,2-oxazole-5-thione.
What is the SMILES notation for 3-phenyl-2H-1,2-oxazole-5-thione?
The canonical SMILES for 3-phenyl-2H-1,2-oxazole-5-thione is S=c1cc(-c2ccccc2)[nH]o1.
What is the InChIKey of 3-phenyl-2H-1,2-oxazole-5-thione?
The InChIKey is LUIFFSBWEFBAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NOS/c12-9-6-8(10-11-9)7-4-2-1-3-5-7/h1-6,10H.
What are the key properties of 3-phenyl-2H-1,2-oxazole-5-thione?
3-phenyl-2H-1,2-oxazole-5-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 3-phenyl-2H-1,2-oxazole-5-thione is sourced from PubChem (CID 14551982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).