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

C10H6N2OS2 — CID 61406424

IUPAC5-(1-benzothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2cc3ccccc3s2)o1
InChIInChI=1S/C10H6N2OS2/c14-10-12-11-9(13-10)8-5-6-3-1-2-4-7(6)15-8/h1-5H,(H,12,14)
InChIKeyBJWFEMYFBOTDHL-UHFFFAOYSA-N
MW234.31 g/mol
LogP3.61
Rot. Bonds1

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

5-(1-benzothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 61406424) has the molecular formula C10H6N2OS2 and a molecular weight of 234.31 g/mol. Its IUPAC name is 5-(1-benzothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(1-benzothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID61406424
Molecular FormulaC10H6N2OS2
Molecular Weight234.31 g/mol
Exact Mass233.99
IUPAC Name5-(1-benzothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2cc3ccccc3s2)o1
InChIInChI=1S/C10H6N2OS2/c14-10-12-11-9(13-10)8-5-6-3-1-2-4-7(6)15-8/h1-5H,(H,12,14)
InChIKeyBJWFEMYFBOTDHL-UHFFFAOYSA-N
XLogP3.61
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.31
LogP ≤ 53.61
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-(1-benzothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(1-benzothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione (CID 61406424) is 5-(1-benzothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(1-benzothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(1-benzothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(-c2cc3ccccc3s2)o1.
What is the InChIKey of 5-(1-benzothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is BJWFEMYFBOTDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2OS2/c14-10-12-11-9(13-10)8-5-6-3-1-2-4-7(6)15-8/h1-5H,(H,12,14).
What are the key properties of 5-(1-benzothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione?
5-(1-benzothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 234.31 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophen-2-yl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 61406424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).