2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone

C18H16N2O3S — CID 644456

IUPAC2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
SMILESCc1cccc(OCc2nnc(SCC(=O)c3ccccc3)o2)c1
InChIInChI=1S/C18H16N2O3S/c1-13-6-5-9-15(10-13)22-11-17-19-20-18(23-17)24-12-16(21)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3
InChIKeyWSEMVFJAFXTDEW-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.93
Rot. Bonds7

About 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone

2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone (PubChem CID 644456) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
PubChem CID644456
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
SMILESCc1cccc(OCc2nnc(SCC(=O)c3ccccc3)o2)c1
InChIInChI=1S/C18H16N2O3S/c1-13-6-5-9-15(10-13)22-11-17-19-20-18(23-17)24-12-16(21)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3
InChIKeyWSEMVFJAFXTDEW-UHFFFAOYSA-N
XLogP3.93
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone (CID 644456) is 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone is Cc1cccc(OCc2nnc(SCC(=O)c3ccccc3)o2)c1.
What is the InChIKey of 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
The InChIKey is WSEMVFJAFXTDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-13-6-5-9-15(10-13)22-11-17-19-20-18(23-17)24-12-16(21)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3.
What are the key properties of 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone has a molecular weight of 340.40 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 644456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).