5-iodo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole

C8H13IN2OS — CID 102618682

IUPAC5-iodo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole
SMILESCCC(CC)(OC)c1nsc(I)n1
InChIInChI=1S/C8H13IN2OS/c1-4-8(5-2,12-3)6-10-7(9)13-11-6/h4-5H2,1-3H3
InChIKeyAHZCBTZVKQLAFW-UHFFFAOYSA-N
MW312.18 g/mol
LogP2.80
Rot. Bonds4

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

5-iodo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole (PubChem CID 102618682) has the molecular formula C8H13IN2OS and a molecular weight of 312.18 g/mol. Its IUPAC name is 5-iodo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-iodo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole
PubChem CID102618682
Molecular FormulaC8H13IN2OS
Molecular Weight312.18 g/mol
Exact Mass311.98
IUPAC Name5-iodo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole
SMILESCCC(CC)(OC)c1nsc(I)n1
InChIInChI=1S/C8H13IN2OS/c1-4-8(5-2,12-3)6-10-7(9)13-11-6/h4-5H2,1-3H3
InChIKeyAHZCBTZVKQLAFW-UHFFFAOYSA-N
XLogP2.80
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.18
LogP ≤ 52.80
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-Chloro-3-(2-methoxypropan-2-yl)-1,2,4-thiadiazole
CID 79194891
5-Bromo-3-(2-methoxypropan-2-yl)-1,2,4-thiadiazole
CID 102617989
5-Bromo-3-(3-ethoxypentan-3-yl)-1,2,4-thiadiazole
CID 102618186
5-Bromo-3-(1-methoxycyclobutyl)-1,2,4-thiadiazole
CID 102618226
5-Bromo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole
CID 102618229
5-Bromo-3-(2-methoxybutan-2-yl)-1,2,4-thiadiazole
CID 102618271
5-Bromo-3-(2-ethoxybutan-2-yl)-1,2,4-thiadiazole
CID 102618279
5-Iodo-3-(1-methoxycyclohexyl)-1,2,4-thiadiazole
CID 102618348
5-Iodo-3-(1-methoxy-2-methylpropyl)-1,2,4-thiadiazole
CID 102618349
3-(1-Ethoxy-2,2-dimethylpropyl)-5-iodo-1,2,4-thiadiazole
CID 102618352
3-(1-Ethoxy-2-methylpropyl)-5-iodo-1,2,4-thiadiazole
CID 102618411
5-Iodo-3-(2-methoxypropan-2-yl)-1,2,4-thiadiazole
CID 102618450

Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole?
The IUPAC name of 5-iodo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole (CID 102618682) is 5-iodo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-iodo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole?
The canonical SMILES for 5-iodo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole is CCC(CC)(OC)c1nsc(I)n1.
What is the InChIKey of 5-iodo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole?
The InChIKey is AHZCBTZVKQLAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13IN2OS/c1-4-8(5-2,12-3)6-10-7(9)13-11-6/h4-5H2,1-3H3.
What are the key properties of 5-iodo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole?
5-iodo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole has a molecular weight of 312.18 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 102618682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).