2-butyl-5-iodo-1,3,4-thiadiazole

C6H9IN2S — CID 63384147

IUPAC2-butyl-5-iodo-1,3,4-thiadiazole
SMILESCCCCc1nnc(I)s1
InChIInChI=1S/C6H9IN2S/c1-2-3-4-5-8-9-6(7)10-5/h2-4H2,1H3
InChIKeyXZWAWSYKSAFBSE-UHFFFAOYSA-N
MW268.12 g/mol
LogP2.49
Rot. Bonds3

About 2-butyl-5-iodo-1,3,4-thiadiazole

2-butyl-5-iodo-1,3,4-thiadiazole (PubChem CID 63384147) has the molecular formula C6H9IN2S and a molecular weight of 268.12 g/mol. Its IUPAC name is 2-butyl-5-iodo-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-butyl-5-iodo-1,3,4-thiadiazole
PubChem CID63384147
Molecular FormulaC6H9IN2S
Molecular Weight268.12 g/mol
Exact Mass267.95
IUPAC Name2-butyl-5-iodo-1,3,4-thiadiazole
SMILESCCCCc1nnc(I)s1
InChIInChI=1S/C6H9IN2S/c1-2-3-4-5-8-9-6(7)10-5/h2-4H2,1H3
InChIKeyXZWAWSYKSAFBSE-UHFFFAOYSA-N
XLogP2.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.12
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-iodo-1,3,4-thiadiazole?
The IUPAC name of 2-butyl-5-iodo-1,3,4-thiadiazole (CID 63384147) is 2-butyl-5-iodo-1,3,4-thiadiazole.
What is the SMILES notation for 2-butyl-5-iodo-1,3,4-thiadiazole?
The canonical SMILES for 2-butyl-5-iodo-1,3,4-thiadiazole is CCCCc1nnc(I)s1.
What is the InChIKey of 2-butyl-5-iodo-1,3,4-thiadiazole?
The InChIKey is XZWAWSYKSAFBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9IN2S/c1-2-3-4-5-8-9-6(7)10-5/h2-4H2,1H3.
What are the key properties of 2-butyl-5-iodo-1,3,4-thiadiazole?
2-butyl-5-iodo-1,3,4-thiadiazole has a molecular weight of 268.12 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-iodo-1,3,4-thiadiazole is sourced from PubChem (CID 63384147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).