2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole

C18H16F2N2O4S2 — CID 112802891

IUPAC2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
SMILESCc1cccc(OCc2nnc(SCc3ccc(S(=O)(=O)C(F)F)cc3)o2)c1
InChIInChI=1S/C18H16F2N2O4S2/c1-12-3-2-4-14(9-12)25-10-16-21-22-18(26-16)27-11-13-5-7-15(8-6-13)28(23,24)17(19)20/h2-9,17H,10-11H2,1H3
InChIKeyMFYLTTNSKIPSCK-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.25
Rot. Bonds8

About 2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole

2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole (PubChem CID 112802891) has the molecular formula C18H16F2N2O4S2 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
PubChem CID112802891
Molecular FormulaC18H16F2N2O4S2
Molecular Weight426.47 g/mol
Exact Mass426.05
IUPAC Name2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
SMILESCc1cccc(OCc2nnc(SCc3ccc(S(=O)(=O)C(F)F)cc3)o2)c1
InChIInChI=1S/C18H16F2N2O4S2/c1-12-3-2-4-14(9-12)25-10-16-21-22-18(26-16)27-11-13-5-7-15(8-6-13)28(23,24)17(19)20/h2-9,17H,10-11H2,1H3
InChIKeyMFYLTTNSKIPSCK-UHFFFAOYSA-N
XLogP4.25
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 84602632
2-[(3-bromophenyl)methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 29385919
2-[(3-methylphenoxy)methyl]-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole
CID 51142859
methyl 3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 51139460
2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanamine
CID 39364627
2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 84602581
N-(4-ethylphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7612718
2-[2-(2-fluorophenoxy)ethylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 84602481
2-(2,4-dichlorophenyl)-5-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 60583316
2-[(4-chlorophenyl)methylsulfanyl]-5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazole
CID 92644685
2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 864816
(2R)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 25432599

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole (CID 112802891) is 2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole is Cc1cccc(OCc2nnc(SCc3ccc(S(=O)(=O)C(F)F)cc3)o2)c1.
What is the InChIKey of 2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole?
The InChIKey is MFYLTTNSKIPSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O4S2/c1-12-3-2-4-14(9-12)25-10-16-21-22-18(26-16)27-11-13-5-7-15(8-6-13)28(23,24)17(19)20/h2-9,17H,10-11H2,1H3.
What are the key properties of 2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole?
2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole has a molecular weight of 426.47 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 112802891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).