methyl 2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C6H6F2N2O3S — CID 23006660

IUPACmethyl 2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(C(F)F)o1
InChIInChI=1S/C6H6F2N2O3S/c1-12-3(11)2-14-6-10-9-5(13-6)4(7)8/h4H,2H2,1H3
InChIKeyVJZWWFPBTZWGHW-UHFFFAOYSA-N
MW224.19 g/mol
LogP1.27
Rot. Bonds4

About methyl 2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 23006660) has the molecular formula C6H6F2N2O3S and a molecular weight of 224.19 g/mol. Its IUPAC name is methyl 2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID23006660
Molecular FormulaC6H6F2N2O3S
Molecular Weight224.19 g/mol
Exact Mass224.01
IUPAC Namemethyl 2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(C(F)F)o1
InChIInChI=1S/C6H6F2N2O3S/c1-12-3(11)2-14-6-10-9-5(13-6)4(7)8/h4H,2H2,1H3
InChIKeyVJZWWFPBTZWGHW-UHFFFAOYSA-N
XLogP1.27
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 23006648
methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 9125159
methyl 2-[[5-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 4896272
methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 22694244
methyl 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 859580
2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 23006665
2-[[5-[(1S)-1-amino-2-methylpropyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 933237
methyl 2-[[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 23006785
methyl 2-[[5-[1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 23006751
N-(3-methylbutan-2-yl)-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 42932674
2-[(5-butan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid
CID 43148603
methyl 2-[[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 92658683

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 23006660) is methyl 2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(C(F)F)o1.
What is the InChIKey of methyl 2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is VJZWWFPBTZWGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O3S/c1-12-3(11)2-14-6-10-9-5(13-6)4(7)8/h4H,2H2,1H3.
What are the key properties of methyl 2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 224.19 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 23006660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).