5-(thiophen-2-ylsulfonylmethyl)-2,1,3-benzoxadiazole

C11H8N2O3S2 — CID 2821724

IUPAC5-(thiophen-2-ylsulfonylmethyl)-2,1,3-benzoxadiazole
SMILESO=S(=O)(Cc1ccc2nonc2c1)c1cccs1
InChIInChI=1S/C11H8N2O3S2/c14-18(15,11-2-1-5-17-11)7-8-3-4-9-10(6-8)13-16-12-9/h1-6H,7H2
InChIKeyJHKKJCJHSZTIOO-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.26
Rot. Bonds3

About 5-(thiophen-2-ylsulfonylmethyl)-2,1,3-benzoxadiazole

5-(thiophen-2-ylsulfonylmethyl)-2,1,3-benzoxadiazole (PubChem CID 2821724) has the molecular formula C11H8N2O3S2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 5-(thiophen-2-ylsulfonylmethyl)-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name5-(thiophen-2-ylsulfonylmethyl)-2,1,3-benzoxadiazole
PubChem CID2821724
Molecular FormulaC11H8N2O3S2
Molecular Weight280.33 g/mol
Exact Mass280.00
IUPAC Name5-(thiophen-2-ylsulfonylmethyl)-2,1,3-benzoxadiazole
SMILESO=S(=O)(Cc1ccc2nonc2c1)c1cccs1
InChIInChI=1S/C11H8N2O3S2/c14-18(15,11-2-1-5-17-11)7-8-3-4-9-10(6-8)13-16-12-9/h1-6H,7H2
InChIKeyJHKKJCJHSZTIOO-UHFFFAOYSA-N
XLogP2.26
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(thiophen-2-ylsulfonylmethyl)-2,1,3-benzoxadiazole?
The IUPAC name of 5-(thiophen-2-ylsulfonylmethyl)-2,1,3-benzoxadiazole (CID 2821724) is 5-(thiophen-2-ylsulfonylmethyl)-2,1,3-benzoxadiazole.
What is the SMILES notation for 5-(thiophen-2-ylsulfonylmethyl)-2,1,3-benzoxadiazole?
The canonical SMILES for 5-(thiophen-2-ylsulfonylmethyl)-2,1,3-benzoxadiazole is O=S(=O)(Cc1ccc2nonc2c1)c1cccs1.
What is the InChIKey of 5-(thiophen-2-ylsulfonylmethyl)-2,1,3-benzoxadiazole?
The InChIKey is JHKKJCJHSZTIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3S2/c14-18(15,11-2-1-5-17-11)7-8-3-4-9-10(6-8)13-16-12-9/h1-6H,7H2.
What are the key properties of 5-(thiophen-2-ylsulfonylmethyl)-2,1,3-benzoxadiazole?
5-(thiophen-2-ylsulfonylmethyl)-2,1,3-benzoxadiazole has a molecular weight of 280.33 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(thiophen-2-ylsulfonylmethyl)-2,1,3-benzoxadiazole is sourced from PubChem (CID 2821724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).