2-[(3-methylphenoxy)methyl]-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole

C13H16N2O4S2 — CID 51142859

IUPAC2-[(3-methylphenoxy)methyl]-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole
SMILESCc1cccc(OCc2nnc(SCCS(C)(=O)=O)o2)c1
InChIInChI=1S/C13H16N2O4S2/c1-10-4-3-5-11(8-10)18-9-12-14-15-13(19-12)20-6-7-21(2,16)17/h3-5,8H,6-7,9H2,1-2H3
InChIKeyFYGURSSGHRJICG-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.09
Rot. Bonds7

About 2-[(3-methylphenoxy)methyl]-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole

2-[(3-methylphenoxy)methyl]-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole (PubChem CID 51142859) has the molecular formula C13H16N2O4S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-[(3-methylphenoxy)methyl]-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-methylphenoxy)methyl]-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole
PubChem CID51142859
Molecular FormulaC13H16N2O4S2
Molecular Weight328.42 g/mol
Exact Mass328.06
IUPAC Name2-[(3-methylphenoxy)methyl]-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole
SMILESCc1cccc(OCc2nnc(SCCS(C)(=O)=O)o2)c1
InChIInChI=1S/C13H16N2O4S2/c1-10-4-3-5-11(8-10)18-9-12-14-15-13(19-12)20-6-7-21(2,16)17/h3-5,8H,6-7,9H2,1-2H3
InChIKeyFYGURSSGHRJICG-UHFFFAOYSA-N
XLogP2.09
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-[(3-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 84602632
2-[2-(2-fluorophenoxy)ethylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 84602481
3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 30099546
2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 112802891
2-[(3-bromophenyl)methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 29385919
2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 864816
1-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 7612174
2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 55366524
methyl 3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 51139460
N-(ethylcarbamoyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7612231

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenoxy)methyl]-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-methylphenoxy)methyl]-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole (CID 51142859) is 2-[(3-methylphenoxy)methyl]-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-methylphenoxy)methyl]-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-methylphenoxy)methyl]-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole is Cc1cccc(OCc2nnc(SCCS(C)(=O)=O)o2)c1.
What is the InChIKey of 2-[(3-methylphenoxy)methyl]-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is FYGURSSGHRJICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S2/c1-10-4-3-5-11(8-10)18-9-12-14-15-13(19-12)20-6-7-21(2,16)17/h3-5,8H,6-7,9H2,1-2H3.
What are the key properties of 2-[(3-methylphenoxy)methyl]-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole?
2-[(3-methylphenoxy)methyl]-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 328.42 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenoxy)methyl]-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 51142859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).