4-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-2-thione

C10H6F3NOS — CID 21408403

IUPAC4-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-2-thione
SMILESFC(F)(F)c1ccc(-c2coc(=S)[nH]2)cc1
InChIInChI=1S/C10H6F3NOS/c11-10(12,13)7-3-1-6(2-4-7)8-5-15-9(16)14-8/h1-5H,(H,14,16)
InChIKeyPJFIZIDEOLUMNF-UHFFFAOYSA-N
MW245.23 g/mol
LogP4.02
Rot. Bonds1

About 4-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-2-thione

4-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-2-thione (PubChem CID 21408403) has the molecular formula C10H6F3NOS and a molecular weight of 245.23 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-2-thione.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-2-thione
PubChem CID21408403
Molecular FormulaC10H6F3NOS
Molecular Weight245.23 g/mol
Exact Mass245.01
IUPAC Name4-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-2-thione
SMILESFC(F)(F)c1ccc(-c2coc(=S)[nH]2)cc1
InChIInChI=1S/C10H6F3NOS/c11-10(12,13)7-3-1-6(2-4-7)8-5-15-9(16)14-8/h1-5H,(H,14,16)
InChIKeyPJFIZIDEOLUMNF-UHFFFAOYSA-N
XLogP4.02
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 54.02
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-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-2-thione?
The IUPAC name of 4-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-2-thione (CID 21408403) is 4-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-2-thione.
What is the SMILES notation for 4-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-2-thione?
The canonical SMILES for 4-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-2-thione is FC(F)(F)c1ccc(-c2coc(=S)[nH]2)cc1.
What is the InChIKey of 4-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-2-thione?
The InChIKey is PJFIZIDEOLUMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NOS/c11-10(12,13)7-3-1-6(2-4-7)8-5-15-9(16)14-8/h1-5H,(H,14,16).
What are the key properties of 4-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-2-thione?
4-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-2-thione has a molecular weight of 245.23 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)phenyl]-3H-1,3-oxazole-2-thione is sourced from PubChem (CID 21408403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).