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

C9H13IN2S — CID 102618366

IUPAC5-iodo-3-(3-methylcyclohexyl)-1,2,4-thiadiazole
SMILESCC1CCCC(c2nsc(I)n2)C1
InChIInChI=1S/C9H13IN2S/c1-6-3-2-4-7(5-6)8-11-9(10)13-12-8/h6-7H,2-5H2,1H3
InChIKeyVOUBTQDOHCKDBX-UHFFFAOYSA-N
MW308.19 g/mol
LogP3.44
Rot. Bonds1

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

5-iodo-3-(3-methylcyclohexyl)-1,2,4-thiadiazole (PubChem CID 102618366) has the molecular formula C9H13IN2S and a molecular weight of 308.19 g/mol. Its IUPAC name is 5-iodo-3-(3-methylcyclohexyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-iodo-3-(3-methylcyclohexyl)-1,2,4-thiadiazole
PubChem CID102618366
Molecular FormulaC9H13IN2S
Molecular Weight308.19 g/mol
Exact Mass307.98
IUPAC Name5-iodo-3-(3-methylcyclohexyl)-1,2,4-thiadiazole
SMILESCC1CCCC(c2nsc(I)n2)C1
InChIInChI=1S/C9H13IN2S/c1-6-3-2-4-7(5-6)8-11-9(10)13-12-8/h6-7H,2-5H2,1H3
InChIKeyVOUBTQDOHCKDBX-UHFFFAOYSA-N
XLogP3.44
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.19
LogP ≤ 53.44
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 5-iodo-3-(3-methylcyclohexyl)-1,2,4-thiadiazole?
The IUPAC name of 5-iodo-3-(3-methylcyclohexyl)-1,2,4-thiadiazole (CID 102618366) is 5-iodo-3-(3-methylcyclohexyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-iodo-3-(3-methylcyclohexyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-iodo-3-(3-methylcyclohexyl)-1,2,4-thiadiazole is CC1CCCC(c2nsc(I)n2)C1.
What is the InChIKey of 5-iodo-3-(3-methylcyclohexyl)-1,2,4-thiadiazole?
The InChIKey is VOUBTQDOHCKDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2S/c1-6-3-2-4-7(5-6)8-11-9(10)13-12-8/h6-7H,2-5H2,1H3.
What are the key properties of 5-iodo-3-(3-methylcyclohexyl)-1,2,4-thiadiazole?
5-iodo-3-(3-methylcyclohexyl)-1,2,4-thiadiazole has a molecular weight of 308.19 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-(3-methylcyclohexyl)-1,2,4-thiadiazole is sourced from PubChem (CID 102618366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).