4-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid

C13H12F2N2O4S — CID 139557932

IUPAC4-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
SMILESO=C(O)CCCSc1nnc(-c2ccc(OC(F)F)cc2)o1
InChIInChI=1S/C13H12F2N2O4S/c14-12(15)20-9-5-3-8(4-6-9)11-16-17-13(21-11)22-7-1-2-10(18)19/h3-6,12H,1-2,7H2,(H,18,19)
InChIKeyRHJGCPLEKJBNCB-UHFFFAOYSA-N
MW330.31 g/mol
LogP3.29
Rot. Bonds8

About 4-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid

4-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid (PubChem CID 139557932) has the molecular formula C13H12F2N2O4S and a molecular weight of 330.31 g/mol. Its IUPAC name is 4-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
PubChem CID139557932
Molecular FormulaC13H12F2N2O4S
Molecular Weight330.31 g/mol
Exact Mass330.05
IUPAC Name4-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
SMILESO=C(O)CCCSc1nnc(-c2ccc(OC(F)F)cc2)o1
InChIInChI=1S/C13H12F2N2O4S/c14-12(15)20-9-5-3-8(4-6-9)11-16-17-13(21-11)22-7-1-2-10(18)19/h3-6,12H,1-2,7H2,(H,18,19)
InChIKeyRHJGCPLEKJBNCB-UHFFFAOYSA-N
XLogP3.29
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139568659
3-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl (2S)-2-hydroxypropanoate
CID 124737459
3-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 42145322
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 78765982
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 51141995
2-[4-(difluoromethoxy)phenyl]-5-prop-2-enylsulfanyl-1,3,4-oxadiazole
CID 78765758
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2668274
2-[4-(difluoromethoxy)phenyl]-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 112787109
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 112787171
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 112787182
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 112787187
2-[4-(difluoromethoxy)phenyl]-5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 78835041

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The IUPAC name of 4-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid (CID 139557932) is 4-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid.
What is the SMILES notation for 4-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The canonical SMILES for 4-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid is O=C(O)CCCSc1nnc(-c2ccc(OC(F)F)cc2)o1.
What is the InChIKey of 4-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
The InChIKey is RHJGCPLEKJBNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O4S/c14-12(15)20-9-5-3-8(4-6-9)11-16-17-13(21-11)22-7-1-2-10(18)19/h3-6,12H,1-2,7H2,(H,18,19).
What are the key properties of 4-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid?
4-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid has a molecular weight of 330.31 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid is sourced from PubChem (CID 139557932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).