propan-2-yl 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C16H20N2O4S — CID 862340

IUPACpropan-2-yl 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCc1cc(C)cc(OCc2nnc(SCC(=O)OC(C)C)o2)c1
InChIInChI=1S/C16H20N2O4S/c1-10(2)21-15(19)9-23-16-18-17-14(22-16)8-20-13-6-11(3)5-12(4)7-13/h5-7,10H,8-9H2,1-4H3
InChIKeyOZJUTBZBPCURND-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.31
Rot. Bonds7

About propan-2-yl 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

propan-2-yl 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 862340) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is propan-2-yl 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID862340
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Namepropan-2-yl 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCc1cc(C)cc(OCc2nnc(SCC(=O)OC(C)C)o2)c1
InChIInChI=1S/C16H20N2O4S/c1-10(2)21-15(19)9-23-16-18-17-14(22-16)8-20-13-6-11(3)5-12(4)7-13/h5-7,10H,8-9H2,1-4H3
InChIKeyOZJUTBZBPCURND-UHFFFAOYSA-N
XLogP3.31
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 862340) is propan-2-yl 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is Cc1cc(C)cc(OCc2nnc(SCC(=O)OC(C)C)o2)c1.
What is the InChIKey of propan-2-yl 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is OZJUTBZBPCURND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-10(2)21-15(19)9-23-16-18-17-14(22-16)8-20-13-6-11(3)5-12(4)7-13/h5-7,10H,8-9H2,1-4H3.
What are the key properties of propan-2-yl 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
propan-2-yl 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 336.41 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 862340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).