3-iodo-5-(3-methoxybutyl)-1,2,4-thiadiazole

C7H11IN2OS — CID 102943786

IUPAC3-iodo-5-(3-methoxybutyl)-1,2,4-thiadiazole
SMILESCOC(C)CCc1nc(I)ns1
InChIInChI=1S/C7H11IN2OS/c1-5(11-2)3-4-6-9-7(8)10-12-6/h5H,3-4H2,1-2H3
InChIKeyAQORUMOABBQEKR-UHFFFAOYSA-N
MW298.15 g/mol
LogP2.11
Rot. Bonds4

About 3-iodo-5-(3-methoxybutyl)-1,2,4-thiadiazole

3-iodo-5-(3-methoxybutyl)-1,2,4-thiadiazole (PubChem CID 102943786) has the molecular formula C7H11IN2OS and a molecular weight of 298.15 g/mol. Its IUPAC name is 3-iodo-5-(3-methoxybutyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-iodo-5-(3-methoxybutyl)-1,2,4-thiadiazole
PubChem CID102943786
Molecular FormulaC7H11IN2OS
Molecular Weight298.15 g/mol
Exact Mass297.96
IUPAC Name3-iodo-5-(3-methoxybutyl)-1,2,4-thiadiazole
SMILESCOC(C)CCc1nc(I)ns1
InChIInChI=1S/C7H11IN2OS/c1-5(11-2)3-4-6-9-7(8)10-12-6/h5H,3-4H2,1-2H3
InChIKeyAQORUMOABBQEKR-UHFFFAOYSA-N
XLogP2.11
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-Methoxypropyl)-1,2,4-thiadiazol-3-amine
CID 80356026
5-(3-Ethoxypropyl)-1,2,4-thiadiazol-3-amine
CID 80356027
5-Iodo-3-(3-methoxypropyl)-1,2,4-thiadiazole
CID 102618607
5-Iodo-3-(2-methoxypropyl)-1,2,4-thiadiazole
CID 102618673
5-Iodo-3-(1-methoxybutyl)-1,2,4-thiadiazole
CID 102618729
3-Bromo-5-(3-ethoxypropyl)-1,2,4-thiadiazole
CID 102943363
3-Bromo-5-(3-methoxypropyl)-1,2,4-thiadiazole
CID 102943446
3-Bromo-5-(3-methoxybutyl)-1,2,4-thiadiazole
CID 102943451
5-(2-Ethoxyethyl)-3-iodo-1,2,4-thiadiazole
CID 102943523
3-Iodo-5-[2-(oxolan-2-yl)ethyl]-1,2,4-thiadiazole
CID 102943532
3-Iodo-5-(3-methoxy-2-methylpropyl)-1,2,4-thiadiazole
CID 102943536
3-Iodo-5-(oxolan-2-ylmethyl)-1,2,4-thiadiazole
CID 102943689

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-(3-methoxybutyl)-1,2,4-thiadiazole?
The IUPAC name of 3-iodo-5-(3-methoxybutyl)-1,2,4-thiadiazole (CID 102943786) is 3-iodo-5-(3-methoxybutyl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-iodo-5-(3-methoxybutyl)-1,2,4-thiadiazole?
The canonical SMILES for 3-iodo-5-(3-methoxybutyl)-1,2,4-thiadiazole is COC(C)CCc1nc(I)ns1.
What is the InChIKey of 3-iodo-5-(3-methoxybutyl)-1,2,4-thiadiazole?
The InChIKey is AQORUMOABBQEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11IN2OS/c1-5(11-2)3-4-6-9-7(8)10-12-6/h5H,3-4H2,1-2H3.
What are the key properties of 3-iodo-5-(3-methoxybutyl)-1,2,4-thiadiazole?
3-iodo-5-(3-methoxybutyl)-1,2,4-thiadiazole has a molecular weight of 298.15 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-(3-methoxybutyl)-1,2,4-thiadiazole is sourced from PubChem (CID 102943786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).