5-(2-pentoxyphenyl)-3H-1,3,4-oxadiazole-2-thione

C13H16N2O2S — CID 4638863

IUPAC5-(2-pentoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESCCCCCOc1ccccc1-c1n[nH]c(=S)o1
InChIInChI=1S/C13H16N2O2S/c1-2-3-6-9-16-11-8-5-4-7-10(11)12-14-15-13(18)17-12/h4-5,7-8H,2-3,6,9H2,1H3,(H,15,18)
InChIKeyMNZPYCYVEQSPJO-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.97
Rot. Bonds6

About 5-(2-pentoxyphenyl)-3H-1,3,4-oxadiazole-2-thione

5-(2-pentoxyphenyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 4638863) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 5-(2-pentoxyphenyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2-pentoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID4638863
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name5-(2-pentoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESCCCCCOc1ccccc1-c1n[nH]c(=S)o1
InChIInChI=1S/C13H16N2O2S/c1-2-3-6-9-16-11-8-5-4-7-10(11)12-14-15-13(18)17-12/h4-5,7-8H,2-3,6,9H2,1H3,(H,15,18)
InChIKeyMNZPYCYVEQSPJO-UHFFFAOYSA-N
XLogP3.97
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Methoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 683639
5-(2'-Hydroxyphenyl)-2,3-dihydro-1,3,4-oxadiazole-2-thione (2)
CID 693308
5-(4-Ethoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 873479
[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 5332225
1,3,4-Oxadiazole-2-thiol, 5-(m-tolyloxymethyl)-
CID 2901686
5-(2,5-Dimethylphenoxymethyl)-1,3,4-oxadiazole-2-thiol
CID 2433150
5-[4-(Prop-2-en-1-yloxy)phenyl]-1,3,4-oxadiazole-2-thiol
CID 3100742
5-(5-Chloro-2-methoxyphenyl)-1,3,4-oxadiazole-2(3H)-thione
CID 701063
5-(2-Methoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 749967
5-(2-Ethoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 2235547
5-(4-Methoxybenzyl)-1,3,4-oxadiazole-2-thiol
CID 1133112
5-(3-Methoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 726011

Frequently Asked Questions

What is the IUPAC name of 5-(2-pentoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2-pentoxyphenyl)-3H-1,3,4-oxadiazole-2-thione (CID 4638863) is 5-(2-pentoxyphenyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2-pentoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2-pentoxyphenyl)-3H-1,3,4-oxadiazole-2-thione is CCCCCOc1ccccc1-c1n[nH]c(=S)o1.
What is the InChIKey of 5-(2-pentoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is MNZPYCYVEQSPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-2-3-6-9-16-11-8-5-4-7-10(11)12-14-15-13(18)17-12/h4-5,7-8H,2-3,6,9H2,1H3,(H,15,18).
What are the key properties of 5-(2-pentoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
5-(2-pentoxyphenyl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 264.35 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-pentoxyphenyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 4638863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).