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

C6H9IN2S — CID 114619534

IUPAC3-tert-butyl-5-iodo-1,2,4-thiadiazole
SMILESCC(C)(C)c1nsc(I)n1
InChIInChI=1S/C6H9IN2S/c1-6(2,3)4-8-5(7)10-9-4/h1-3H3
InChIKeyXBZZJGUAWKWDKQ-UHFFFAOYSA-N
MW268.12 g/mol
LogP2.44
Rot. Bonds

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

3-tert-butyl-5-iodo-1,2,4-thiadiazole (PubChem CID 114619534) has the molecular formula C6H9IN2S and a molecular weight of 268.12 g/mol. Its IUPAC name is 3-tert-butyl-5-iodo-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-iodo-1,2,4-thiadiazole
PubChem CID114619534
Molecular FormulaC6H9IN2S
Molecular Weight268.12 g/mol
Exact Mass267.95
IUPAC Name3-tert-butyl-5-iodo-1,2,4-thiadiazole
SMILESCC(C)(C)c1nsc(I)n1
InChIInChI=1S/C6H9IN2S/c1-6(2,3)4-8-5(7)10-9-4/h1-3H3
InChIKeyXBZZJGUAWKWDKQ-UHFFFAOYSA-N
XLogP2.44
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.12
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Chloro-3-ethyl-1,2,4-thiadiazole
CID 14763517
3,5-Ditert-butyl-1,2,4-thiadiazole
CID 12846881
3-Tert-butyl-1,2,4-thiadiazol-5-amine
CID 21688990
3-Ethyl-5-fluoro-1,2,4-thiadiazole
CID 123276911
3-Tert-butyl-5-fluoro-1,2,4-thiadiazole
CID 146378287
5-Chloro-3-(propan-2-yl)-1,2,4-thiadiazole
CID 12874683
3-Tert-butyl-5-chloro-1,2,4-thiadiazole
CID 13193083
5-Chloro-3-(2,2-dimethylpropyl)-1,2,4-thiadiazole
CID 57742931
3-Tert-butyl-5-methyl-1,2,4-thiadiazole
CID 59125550
5-Tert-butyl-3-methyl-1,2,4-thiadiazole
CID 59463937
5-Bromo-3-tert-butyl-1,2,4-thiadiazole
CID 65274016
3-Ethyl-5-iodo-1,2,4-thiadiazole
CID 68199501

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-iodo-1,2,4-thiadiazole?
The IUPAC name of 3-tert-butyl-5-iodo-1,2,4-thiadiazole (CID 114619534) is 3-tert-butyl-5-iodo-1,2,4-thiadiazole.
What is the SMILES notation for 3-tert-butyl-5-iodo-1,2,4-thiadiazole?
The canonical SMILES for 3-tert-butyl-5-iodo-1,2,4-thiadiazole is CC(C)(C)c1nsc(I)n1.
What is the InChIKey of 3-tert-butyl-5-iodo-1,2,4-thiadiazole?
The InChIKey is XBZZJGUAWKWDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9IN2S/c1-6(2,3)4-8-5(7)10-9-4/h1-3H3.
What are the key properties of 3-tert-butyl-5-iodo-1,2,4-thiadiazole?
3-tert-butyl-5-iodo-1,2,4-thiadiazole has a molecular weight of 268.12 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-iodo-1,2,4-thiadiazole is sourced from PubChem (CID 114619534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).