3-octyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione

C23H28N2O2S — CID 46225866

IUPAC3-octyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione
SMILESCCCCCCCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=S
InChIInChI=1S/C23H28N2O2S/c1-2-3-4-5-6-10-17-25-23(28)27-22(24-25)20-13-15-21(16-14-20)26-18-19-11-8-7-9-12-19/h7-9,11-16H,2-6,10,17-18H2,1H3
InChIKeyWEGOXYDHCMPYIC-UHFFFAOYSA-N
MW396.56 g/mol
LogP6.81
Rot. Bonds11

About 3-octyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione

3-octyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione (PubChem CID 46225866) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is 3-octyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-octyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione
PubChem CID46225866
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Name3-octyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione
SMILESCCCCCCCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=S
InChIInChI=1S/C23H28N2O2S/c1-2-3-4-5-6-10-17-25-23(28)27-22(24-25)20-13-15-21(16-14-20)26-18-19-11-8-7-9-12-19/h7-9,11-16H,2-6,10,17-18H2,1H3
InChIKeyWEGOXYDHCMPYIC-UHFFFAOYSA-N
XLogP6.81
TPSA40.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-octyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-octyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione (CID 46225866) is 3-octyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-octyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-octyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione is CCCCCCCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=S.
What is the InChIKey of 3-octyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is WEGOXYDHCMPYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-2-3-4-5-6-10-17-25-23(28)27-22(24-25)20-13-15-21(16-14-20)26-18-19-11-8-7-9-12-19/h7-9,11-16H,2-6,10,17-18H2,1H3.
What are the key properties of 3-octyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione?
3-octyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 396.56 g/mol, XLogP of 6.81, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyl-5-(4-phenylmethoxyphenyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 46225866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).