5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-3H-1,3,4-oxadiazole-2-thione

C13H14N2O2S — CID 702000

IUPAC5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(COc2ccc3c(c2)CCCC3)o1
InChIInChI=1S/C13H14N2O2S/c18-13-15-14-12(17-13)8-16-11-6-5-9-3-1-2-4-10(9)7-11/h5-7H,1-4,8H2,(H,15,18)
InChIKeyQHHWJJGJTYTIPM-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.19
Rot. Bonds3

About 5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-3H-1,3,4-oxadiazole-2-thione

5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 702000) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID702000
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(COc2ccc3c(c2)CCCC3)o1
InChIInChI=1S/C13H14N2O2S/c18-13-15-14-12(17-13)8-16-11-6-5-9-3-1-2-4-10(9)7-11/h5-7H,1-4,8H2,(H,15,18)
InChIKeyQHHWJJGJTYTIPM-UHFFFAOYSA-N
XLogP3.19
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.19
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-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-3H-1,3,4-oxadiazole-2-thione (CID 702000) is 5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(COc2ccc3c(c2)CCCC3)o1.
What is the InChIKey of 5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is QHHWJJGJTYTIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c18-13-15-14-12(17-13)8-16-11-6-5-9-3-1-2-4-10(9)7-11/h5-7H,1-4,8H2,(H,15,18).
What are the key properties of 5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-3H-1,3,4-oxadiazole-2-thione?
5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 262.33 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 702000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).