3-[chloro-(2,6-difluorophenyl)methyl]sulfanyl-5,5-dimethyl-4H-1,2-oxazole

C12H12ClF2NOS — CID 59739629

IUPAC3-[chloro-(2,6-difluorophenyl)methyl]sulfanyl-5,5-dimethyl-4H-1,2-oxazole
SMILESCC1(C)CC(SC(Cl)c2c(F)cccc2F)=NO1
InChIInChI=1S/C12H12ClF2NOS/c1-12(2)6-9(16-17-12)18-11(13)10-7(14)4-3-5-8(10)15/h3-5,11H,6H2,1-2H3
InChIKeyLSUPYQVZYSGLRJ-UHFFFAOYSA-N
MW291.75 g/mol
LogP4.45
Rot. Bonds2

About 3-[chloro-(2,6-difluorophenyl)methyl]sulfanyl-5,5-dimethyl-4H-1,2-oxazole

3-[chloro-(2,6-difluorophenyl)methyl]sulfanyl-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 59739629) has the molecular formula C12H12ClF2NOS and a molecular weight of 291.75 g/mol. Its IUPAC name is 3-[chloro-(2,6-difluorophenyl)methyl]sulfanyl-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[chloro-(2,6-difluorophenyl)methyl]sulfanyl-5,5-dimethyl-4H-1,2-oxazole
PubChem CID59739629
Molecular FormulaC12H12ClF2NOS
Molecular Weight291.75 g/mol
Exact Mass291.03
IUPAC Name3-[chloro-(2,6-difluorophenyl)methyl]sulfanyl-5,5-dimethyl-4H-1,2-oxazole
SMILESCC1(C)CC(SC(Cl)c2c(F)cccc2F)=NO1
InChIInChI=1S/C12H12ClF2NOS/c1-12(2)6-9(16-17-12)18-11(13)10-7(14)4-3-5-8(10)15/h3-5,11H,6H2,1-2H3
InChIKeyLSUPYQVZYSGLRJ-UHFFFAOYSA-N
XLogP4.45
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.75
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(2,6-difluorophenyl)methyl]sulfanyl-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[chloro-(2,6-difluorophenyl)methyl]sulfanyl-5,5-dimethyl-4H-1,2-oxazole (CID 59739629) is 3-[chloro-(2,6-difluorophenyl)methyl]sulfanyl-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[chloro-(2,6-difluorophenyl)methyl]sulfanyl-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[chloro-(2,6-difluorophenyl)methyl]sulfanyl-5,5-dimethyl-4H-1,2-oxazole is CC1(C)CC(SC(Cl)c2c(F)cccc2F)=NO1.
What is the InChIKey of 3-[chloro-(2,6-difluorophenyl)methyl]sulfanyl-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is LSUPYQVZYSGLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2NOS/c1-12(2)6-9(16-17-12)18-11(13)10-7(14)4-3-5-8(10)15/h3-5,11H,6H2,1-2H3.
What are the key properties of 3-[chloro-(2,6-difluorophenyl)methyl]sulfanyl-5,5-dimethyl-4H-1,2-oxazole?
3-[chloro-(2,6-difluorophenyl)methyl]sulfanyl-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 291.75 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(2,6-difluorophenyl)methyl]sulfanyl-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 59739629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).