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

C11H11NOS — CID 106799127

IUPAC5-ethyl-4-phenyl-3H-1,3-oxazole-2-thione
SMILESCCc1oc(=S)[nH]c1-c1ccccc1
InChIInChI=1S/C11H11NOS/c1-2-9-10(12-11(14)13-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,14)
InChIKeyYDMDPCQKLBTIMQ-UHFFFAOYSA-N
MW205.28 g/mol
LogP3.57
Rot. Bonds2

About 5-ethyl-4-phenyl-3H-1,3-oxazole-2-thione

5-ethyl-4-phenyl-3H-1,3-oxazole-2-thione (PubChem CID 106799127) has the molecular formula C11H11NOS and a molecular weight of 205.28 g/mol. Its IUPAC name is 5-ethyl-4-phenyl-3H-1,3-oxazole-2-thione.

Molecular Properties

Compound Name5-ethyl-4-phenyl-3H-1,3-oxazole-2-thione
PubChem CID106799127
Molecular FormulaC11H11NOS
Molecular Weight205.28 g/mol
Exact Mass205.06
IUPAC Name5-ethyl-4-phenyl-3H-1,3-oxazole-2-thione
SMILESCCc1oc(=S)[nH]c1-c1ccccc1
InChIInChI=1S/C11H11NOS/c1-2-9-10(12-11(14)13-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,14)
InChIKeyYDMDPCQKLBTIMQ-UHFFFAOYSA-N
XLogP3.57
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 53.57
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 5-ethyl-4-phenyl-3H-1,3-oxazole-2-thione?
The IUPAC name of 5-ethyl-4-phenyl-3H-1,3-oxazole-2-thione (CID 106799127) is 5-ethyl-4-phenyl-3H-1,3-oxazole-2-thione.
What is the SMILES notation for 5-ethyl-4-phenyl-3H-1,3-oxazole-2-thione?
The canonical SMILES for 5-ethyl-4-phenyl-3H-1,3-oxazole-2-thione is CCc1oc(=S)[nH]c1-c1ccccc1.
What is the InChIKey of 5-ethyl-4-phenyl-3H-1,3-oxazole-2-thione?
The InChIKey is YDMDPCQKLBTIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOS/c1-2-9-10(12-11(14)13-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,14).
What are the key properties of 5-ethyl-4-phenyl-3H-1,3-oxazole-2-thione?
5-ethyl-4-phenyl-3H-1,3-oxazole-2-thione has a molecular weight of 205.28 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-phenyl-3H-1,3-oxazole-2-thione is sourced from PubChem (CID 106799127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).