2-[4-(difluoromethoxy)phenyl]-5-prop-2-enylsulfanyl-1,3,4-oxadiazole

C12H10F2N2O2S — CID 78765758

IUPAC2-[4-(difluoromethoxy)phenyl]-5-prop-2-enylsulfanyl-1,3,4-oxadiazole
SMILESC=CCSc1nnc(-c2ccc(OC(F)F)cc2)o1
InChIInChI=1S/C12H10F2N2O2S/c1-2-7-19-12-16-15-10(18-12)8-3-5-9(6-4-8)17-11(13)14/h2-6,11H,1,7H2
InChIKeyJKMUHUCZAONRFZ-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.62
Rot. Bonds6

About 2-[4-(difluoromethoxy)phenyl]-5-prop-2-enylsulfanyl-1,3,4-oxadiazole

2-[4-(difluoromethoxy)phenyl]-5-prop-2-enylsulfanyl-1,3,4-oxadiazole (PubChem CID 78765758) has the molecular formula C12H10F2N2O2S and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-5-prop-2-enylsulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-5-prop-2-enylsulfanyl-1,3,4-oxadiazole
PubChem CID78765758
Molecular FormulaC12H10F2N2O2S
Molecular Weight284.29 g/mol
Exact Mass284.04
IUPAC Name2-[4-(difluoromethoxy)phenyl]-5-prop-2-enylsulfanyl-1,3,4-oxadiazole
SMILESC=CCSc1nnc(-c2ccc(OC(F)F)cc2)o1
InChIInChI=1S/C12H10F2N2O2S/c1-2-7-19-12-16-15-10(18-12)8-3-5-9(6-4-8)17-11(13)14/h2-6,11H,1,7H2
InChIKeyJKMUHUCZAONRFZ-UHFFFAOYSA-N
XLogP3.62
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139557932
2-[4-(difluoromethoxy)phenyl]-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 112787109
2-[4-(difluoromethoxy)phenyl]-5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 78835041
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-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole
CID 55631559
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2668274
3-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl (2S)-2-hydroxypropanoate
CID 124737459
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
CID 55328227
2-[4-(difluoromethoxy)phenyl]-5-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]-1,3,4-oxadiazole
CID 133370661
2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 60558848
2-[4-(difluoromethoxy)phenyl]-5-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 51141982

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]-5-prop-2-enylsulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-5-prop-2-enylsulfanyl-1,3,4-oxadiazole (CID 78765758) is 2-[4-(difluoromethoxy)phenyl]-5-prop-2-enylsulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-5-prop-2-enylsulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-5-prop-2-enylsulfanyl-1,3,4-oxadiazole is C=CCSc1nnc(-c2ccc(OC(F)F)cc2)o1.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-5-prop-2-enylsulfanyl-1,3,4-oxadiazole?
The InChIKey is JKMUHUCZAONRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2S/c1-2-7-19-12-16-15-10(18-12)8-3-5-9(6-4-8)17-11(13)14/h2-6,11H,1,7H2.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-5-prop-2-enylsulfanyl-1,3,4-oxadiazole?
2-[4-(difluoromethoxy)phenyl]-5-prop-2-enylsulfanyl-1,3,4-oxadiazole has a molecular weight of 284.29 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]-5-prop-2-enylsulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 78765758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).