1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one

C13H14N2O3S — CID 65143742

IUPAC1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCOCC(=O)Cc1nc(CSc2ccccc2)no1
InChIInChI=1S/C13H14N2O3S/c1-17-8-10(16)7-13-14-12(15-18-13)9-19-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3
InChIKeySBKFSWAQVCLWDH-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.12
Rot. Bonds7

About 1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one

1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one (PubChem CID 65143742) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
PubChem CID65143742
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCOCC(=O)Cc1nc(CSc2ccccc2)no1
InChIInChI=1S/C13H14N2O3S/c1-17-8-10(16)7-13-14-12(15-18-13)9-19-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3
InChIKeySBKFSWAQVCLWDH-UHFFFAOYSA-N
XLogP2.12
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The IUPAC name of 1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one (CID 65143742) is 1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one.
What is the SMILES notation for 1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The canonical SMILES for 1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one is COCC(=O)Cc1nc(CSc2ccccc2)no1.
What is the InChIKey of 1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The InChIKey is SBKFSWAQVCLWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-17-8-10(16)7-13-14-12(15-18-13)9-19-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3.
What are the key properties of 1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one has a molecular weight of 278.33 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one is sourced from PubChem (CID 65143742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).