3-iodo-5-(thiolan-3-yl)-1,2,4-oxadiazole

C6H7IN2OS — CID 112572491

IUPAC3-iodo-5-(thiolan-3-yl)-1,2,4-oxadiazole
SMILESIc1noc(C2CCSC2)n1
InChIInChI=1S/C6H7IN2OS/c7-6-8-5(10-9-6)4-1-2-11-3-4/h4H,1-3H2
InChIKeyDEVYYLRCJXFCJL-UHFFFAOYSA-N
MW282.11 g/mol
LogP1.89
Rot. Bonds1

About 3-iodo-5-(thiolan-3-yl)-1,2,4-oxadiazole

3-iodo-5-(thiolan-3-yl)-1,2,4-oxadiazole (PubChem CID 112572491) has the molecular formula C6H7IN2OS and a molecular weight of 282.11 g/mol. Its IUPAC name is 3-iodo-5-(thiolan-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-iodo-5-(thiolan-3-yl)-1,2,4-oxadiazole
PubChem CID112572491
Molecular FormulaC6H7IN2OS
Molecular Weight282.11 g/mol
Exact Mass281.93
IUPAC Name3-iodo-5-(thiolan-3-yl)-1,2,4-oxadiazole
SMILESIc1noc(C2CCSC2)n1
InChIInChI=1S/C6H7IN2OS/c7-6-8-5(10-9-6)4-1-2-11-3-4/h4H,1-3H2
InChIKeyDEVYYLRCJXFCJL-UHFFFAOYSA-N
XLogP1.89
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.11
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-(thiolan-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-iodo-5-(thiolan-3-yl)-1,2,4-oxadiazole (CID 112572491) is 3-iodo-5-(thiolan-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-iodo-5-(thiolan-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-iodo-5-(thiolan-3-yl)-1,2,4-oxadiazole is Ic1noc(C2CCSC2)n1.
What is the InChIKey of 3-iodo-5-(thiolan-3-yl)-1,2,4-oxadiazole?
The InChIKey is DEVYYLRCJXFCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7IN2OS/c7-6-8-5(10-9-6)4-1-2-11-3-4/h4H,1-3H2.
What are the key properties of 3-iodo-5-(thiolan-3-yl)-1,2,4-oxadiazole?
3-iodo-5-(thiolan-3-yl)-1,2,4-oxadiazole has a molecular weight of 282.11 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-(thiolan-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 112572491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).