5-[3-(4-methoxy-3-methylphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione

C13H16N2O2S — CID 2916972

IUPAC5-[3-(4-methoxy-3-methylphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(CCCc2n[nH]c(=S)o2)cc1C
InChIInChI=1S/C13H16N2O2S/c1-9-8-10(6-7-11(9)16-2)4-3-5-12-14-15-13(18)17-12/h6-8H,3-5H2,1-2H3,(H,15,18)
InChIKeyVYLUYDMSDPECMN-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.22
Rot. Bonds5

About 5-[3-(4-methoxy-3-methylphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione

5-[3-(4-methoxy-3-methylphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 2916972) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 5-[3-(4-methoxy-3-methylphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[3-(4-methoxy-3-methylphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID2916972
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name5-[3-(4-methoxy-3-methylphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc(CCCc2n[nH]c(=S)o2)cc1C
InChIInChI=1S/C13H16N2O2S/c1-9-8-10(6-7-11(9)16-2)4-3-5-12-14-15-13(18)17-12/h6-8H,3-5H2,1-2H3,(H,15,18)
InChIKeyVYLUYDMSDPECMN-UHFFFAOYSA-N
XLogP3.22
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-methoxy-3-methylphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[3-(4-methoxy-3-methylphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione (CID 2916972) is 5-[3-(4-methoxy-3-methylphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[3-(4-methoxy-3-methylphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[3-(4-methoxy-3-methylphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione is COc1ccc(CCCc2n[nH]c(=S)o2)cc1C.
What is the InChIKey of 5-[3-(4-methoxy-3-methylphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is VYLUYDMSDPECMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-9-8-10(6-7-11(9)16-2)4-3-5-12-14-15-13(18)17-12/h6-8H,3-5H2,1-2H3,(H,15,18).
What are the key properties of 5-[3-(4-methoxy-3-methylphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione?
5-[3-(4-methoxy-3-methylphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 264.35 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-methoxy-3-methylphenyl)propyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 2916972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).