3-phenyl-1,2-oxazole-4-thiol

C9H7NOS — CID 150967466

IUPAC3-phenyl-1,2-oxazole-4-thiol
SMILESSc1conc1-c1ccccc1
InChIInChI=1S/C9H7NOS/c12-8-6-11-10-9(8)7-4-2-1-3-5-7/h1-6,12H
InChIKeyLNJUOCHKNHEVBU-UHFFFAOYSA-N
MW177.23 g/mol
LogP2.63
Rot. Bonds1

About 3-phenyl-1,2-oxazole-4-thiol

3-phenyl-1,2-oxazole-4-thiol (PubChem CID 150967466) has the molecular formula C9H7NOS and a molecular weight of 177.23 g/mol. Its IUPAC name is 3-phenyl-1,2-oxazole-4-thiol.

Molecular Properties

Compound Name3-phenyl-1,2-oxazole-4-thiol
PubChem CID150967466
Molecular FormulaC9H7NOS
Molecular Weight177.23 g/mol
Exact Mass177.02
IUPAC Name3-phenyl-1,2-oxazole-4-thiol
SMILESSc1conc1-c1ccccc1
InChIInChI=1S/C9H7NOS/c12-8-6-11-10-9(8)7-4-2-1-3-5-7/h1-6,12H
InChIKeyLNJUOCHKNHEVBU-UHFFFAOYSA-N
XLogP2.63
TPSA26.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(fluoromethyl)-3-phenyl-1,2-oxazole
CID 141159129
4-butyl-3-phenyl-1,2-oxazole
CID 20616768
3-[2,3-bis(4-phenyl-1,2-oxazol-3-yl)phenyl]-4-phenyl-1,2-oxazole
CID 91007673
ethyl 3-phenyl-1,2-oxazole-4-carboxylate
CID 871048
N-methyl-N,3-diphenyl-1,2-oxazole-4-carboxamide
CID 100771540
benzaldehyde;ethane;3-phenyl-1,2-oxazole-4-carboxylic acid
CID 159315015
2,3,5-triphenyl-6-[4-(3,5,6-triphenylpyrazin-2-yl)phenyl]pyrazine
CID 139681938
3-phenyl-N-(2-phenylethyl)-1,2-oxazole-4-carboxamide
CID 100771698
4-phenyl-2,1-benzoxazole
CID 14528185
N-(3-methylbutyl)-3-phenyl-1,2-oxazole-4-carboxamide
CID 100772034
N-(2-hydroxyethyl)-4-(3-phenyl-1,2-oxazol-4-yl)benzamide
CID 58833396
3-(3-phenyl-1,2-oxazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 71839862

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1,2-oxazole-4-thiol?
The IUPAC name of 3-phenyl-1,2-oxazole-4-thiol (CID 150967466) is 3-phenyl-1,2-oxazole-4-thiol.
What is the SMILES notation for 3-phenyl-1,2-oxazole-4-thiol?
The canonical SMILES for 3-phenyl-1,2-oxazole-4-thiol is Sc1conc1-c1ccccc1.
What is the InChIKey of 3-phenyl-1,2-oxazole-4-thiol?
The InChIKey is LNJUOCHKNHEVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NOS/c12-8-6-11-10-9(8)7-4-2-1-3-5-7/h1-6,12H.
What are the key properties of 3-phenyl-1,2-oxazole-4-thiol?
3-phenyl-1,2-oxazole-4-thiol has a molecular weight of 177.23 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1,2-oxazole-4-thiol is sourced from PubChem (CID 150967466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).