3-[(2-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole

C12H14FNOS — CID 69028198

IUPAC3-[(2-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCC1(C)CC(SCc2ccccc2F)=NO1
InChIInChI=1S/C12H14FNOS/c1-12(2)7-11(14-15-12)16-8-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3
InChIKeyGHEHUSIDROASBG-UHFFFAOYSA-N
MW239.31 g/mol
LogP3.57
Rot. Bonds2

About 3-[(2-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole

3-[(2-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 69028198) has the molecular formula C12H14FNOS and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
PubChem CID69028198
Molecular FormulaC12H14FNOS
Molecular Weight239.31 g/mol
Exact Mass239.08
IUPAC Name3-[(2-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCC1(C)CC(SCc2ccccc2F)=NO1
InChIInChI=1S/C12H14FNOS/c1-12(2)7-11(14-15-12)16-8-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3
InChIKeyGHEHUSIDROASBG-UHFFFAOYSA-N
XLogP3.57
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole (CID 69028198) is 3-[(2-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole is CC1(C)CC(SCc2ccccc2F)=NO1.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is GHEHUSIDROASBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNOS/c1-12(2)7-11(14-15-12)16-8-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3.
What are the key properties of 3-[(2-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole?
3-[(2-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 239.31 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 69028198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).