2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid

C6H6F2N2O3S — CID 23006665

IUPAC2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nnc(C(F)F)o1)C(=O)O
InChIInChI=1S/C6H6F2N2O3S/c1-2(5(11)12)14-6-10-9-4(13-6)3(7)8/h2-3H,1H3,(H,11,12)
InChIKeyVHMWKMUUFGQNGV-UHFFFAOYSA-N
MW224.19 g/mol
LogP1.57
Rot. Bonds4

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

2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 23006665) has the molecular formula C6H6F2N2O3S and a molecular weight of 224.19 g/mol. Its IUPAC name is 2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
PubChem CID23006665
Molecular FormulaC6H6F2N2O3S
Molecular Weight224.19 g/mol
Exact Mass224.01
IUPAC Name2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nnc(C(F)F)o1)C(=O)O
InChIInChI=1S/C6H6F2N2O3S/c1-2(5(11)12)14-6-10-9-4(13-6)3(7)8/h2-3H,1H3,(H,11,12)
InChIKeyVHMWKMUUFGQNGV-UHFFFAOYSA-N
XLogP1.57
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484150
methyl 2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 23006660
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 6472531
2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 45134896
2-[[5-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 23006873
2-[[5-(5-ethyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 23006841
(2R)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484324
(2R)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484184
(2R)-2-[[5-[(1S)-1-(dimethylamino)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide
CID 9374867
(2S)-2-[[5-[(1S)-1-(dimethylamino)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9374873
(2R)-2-[[5-[(1R)-1-(dimethylamino)propyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide
CID 9374871
(2S)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 7502491

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (CID 23006665) is 2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is CC(Sc1nnc(C(F)F)o1)C(=O)O.
What is the InChIKey of 2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is VHMWKMUUFGQNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O3S/c1-2(5(11)12)14-6-10-9-4(13-6)3(7)8/h2-3H,1H3,(H,11,12).
What are the key properties of 2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 224.19 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 23006665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).