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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Related Compounds

2-Benzyl-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-4-ol
CID 3363949
5-methyl-3-phenyl-5-(trifluoromethylsulfanylmethyl)-4H-1,2-oxazole
CID 178337522
(2,6-difluorophenyl)methyl-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-imino-oxo-lambda6-sulfane
CID 11507530
3-(2,6-Difluoro-phenylmethanesulfonyl)-5,5-dimethyl-4,5-dihydroisoxazole
CID 11571391
3-(2,6-Difluorobenzylthio)-5-ethyl-5-methyl-2-isoxazoline
CID 12137652
3-(2,6-Difluorobenzylsulfinyl)-5-ethyl-5-methyl-2-isoxazoline
CID 12137653
3-(2,6-Difluorobenzylsulfonyl)-5-ethyl-5-methyl-2-isoxazoline
CID 12137654
Isoxazole, 3-[[(2,6-difluorophenyl)methyl]thio]-4,5-dihydro-5,5-dimethyl-
CID 12137655
3-(3-Fluorophenyl)-5,6-dihydro-1,4,2-oxathiazine
CID 13577522
5,6-Dihydro-3-[3-(trifluoromethyl)phenyl]-1,4,2-oxathiazine
CID 13577542
3-[(2,6-Difluorophenyl)methylsulfonyl]-5-methyl-4,5-dihydro-1,2-oxazole
CID 22597337
3-[(S)-(2,6-difluorophenyl)methylsulfinyl]-5,5-dimethyl-4H-1,2-oxazole
CID 42622971

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).