3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole

C17H14F3NOS — CID 175726438

IUPAC3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)C1CC(c2ccc(CSc3ccccc3)cc2)=NO1
InChIInChI=1S/C17H14F3NOS/c18-17(19,20)16-10-15(21-22-16)13-8-6-12(7-9-13)11-23-14-4-2-1-3-5-14/h1-9,16H,10-11H2
InChIKeyMQHZCUDCEUFUDB-UHFFFAOYSA-N
MW337.37 g/mol
LogP5.03
Rot. Bonds4

About 3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole

3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole (PubChem CID 175726438) has the molecular formula C17H14F3NOS and a molecular weight of 337.37 g/mol. Its IUPAC name is 3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole
PubChem CID175726438
Molecular FormulaC17H14F3NOS
Molecular Weight337.37 g/mol
Exact Mass337.07
IUPAC Name3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole
SMILESFC(F)(F)C1CC(c2ccc(CSc3ccccc3)cc2)=NO1
InChIInChI=1S/C17H14F3NOS/c18-17(19,20)16-10-15(21-22-16)13-8-6-12(7-9-13)11-23-14-4-2-1-3-5-14/h1-9,16H,10-11H2
InChIKeyMQHZCUDCEUFUDB-UHFFFAOYSA-N
XLogP5.03
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.37
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole (CID 175726438) is 3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole is FC(F)(F)C1CC(c2ccc(CSc3ccccc3)cc2)=NO1.
What is the InChIKey of 3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is MQHZCUDCEUFUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NOS/c18-17(19,20)16-10-15(21-22-16)13-8-6-12(7-9-13)11-23-14-4-2-1-3-5-14/h1-9,16H,10-11H2.
What are the key properties of 3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole?
3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 337.37 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(phenylsulfanylmethyl)phenyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 175726438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).