3-benzylsulfanyl-5-(difluoromethyl)-5-methyl-4H-1,2-oxazole

C12H13F2NOS — CID 139698869

IUPAC3-benzylsulfanyl-5-(difluoromethyl)-5-methyl-4H-1,2-oxazole
SMILESCC1(C(F)F)CC(SCc2ccccc2)=NO1
InChIInChI=1S/C12H13F2NOS/c1-12(11(13)14)7-10(15-16-12)17-8-9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3
InChIKeyGGGBUQMMQSFMQR-UHFFFAOYSA-N
MW257.31 g/mol
LogP3.68
Rot. Bonds3

About 3-benzylsulfanyl-5-(difluoromethyl)-5-methyl-4H-1,2-oxazole

3-benzylsulfanyl-5-(difluoromethyl)-5-methyl-4H-1,2-oxazole (PubChem CID 139698869) has the molecular formula C12H13F2NOS and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-(difluoromethyl)-5-methyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-benzylsulfanyl-5-(difluoromethyl)-5-methyl-4H-1,2-oxazole
PubChem CID139698869
Molecular FormulaC12H13F2NOS
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name3-benzylsulfanyl-5-(difluoromethyl)-5-methyl-4H-1,2-oxazole
SMILESCC1(C(F)F)CC(SCc2ccccc2)=NO1
InChIInChI=1S/C12H13F2NOS/c1-12(11(13)14)7-10(15-16-12)17-8-9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3
InChIKeyGGGBUQMMQSFMQR-UHFFFAOYSA-N
XLogP3.68
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-(difluoromethyl)-5-methyl-4H-1,2-oxazole?
The IUPAC name of 3-benzylsulfanyl-5-(difluoromethyl)-5-methyl-4H-1,2-oxazole (CID 139698869) is 3-benzylsulfanyl-5-(difluoromethyl)-5-methyl-4H-1,2-oxazole.
What is the SMILES notation for 3-benzylsulfanyl-5-(difluoromethyl)-5-methyl-4H-1,2-oxazole?
The canonical SMILES for 3-benzylsulfanyl-5-(difluoromethyl)-5-methyl-4H-1,2-oxazole is CC1(C(F)F)CC(SCc2ccccc2)=NO1.
What is the InChIKey of 3-benzylsulfanyl-5-(difluoromethyl)-5-methyl-4H-1,2-oxazole?
The InChIKey is GGGBUQMMQSFMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NOS/c1-12(11(13)14)7-10(15-16-12)17-8-9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3.
What are the key properties of 3-benzylsulfanyl-5-(difluoromethyl)-5-methyl-4H-1,2-oxazole?
3-benzylsulfanyl-5-(difluoromethyl)-5-methyl-4H-1,2-oxazole has a molecular weight of 257.31 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-(difluoromethyl)-5-methyl-4H-1,2-oxazole is sourced from PubChem (CID 139698869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).