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

C9H13IN2S — CID 63383517

IUPAC2-cycloheptyl-5-iodo-1,3,4-thiadiazole
SMILESIc1nnc(C2CCCCCC2)s1
InChIInChI=1S/C9H13IN2S/c10-9-12-11-8(13-9)7-5-3-1-2-4-6-7/h7H,1-6H2
InChIKeyJSXZOZQIGKCWAO-UHFFFAOYSA-N
MW308.19 g/mol
LogP3.58
Rot. Bonds1

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

2-cycloheptyl-5-iodo-1,3,4-thiadiazole (PubChem CID 63383517) has the molecular formula C9H13IN2S and a molecular weight of 308.19 g/mol. Its IUPAC name is 2-cycloheptyl-5-iodo-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-cycloheptyl-5-iodo-1,3,4-thiadiazole
PubChem CID63383517
Molecular FormulaC9H13IN2S
Molecular Weight308.19 g/mol
Exact Mass307.98
IUPAC Name2-cycloheptyl-5-iodo-1,3,4-thiadiazole
SMILESIc1nnc(C2CCCCCC2)s1
InChIInChI=1S/C9H13IN2S/c10-9-12-11-8(13-9)7-5-3-1-2-4-6-7/h7H,1-6H2
InChIKeyJSXZOZQIGKCWAO-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
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-cycloheptyl-5-iodo-1,3,4-thiadiazole?
The IUPAC name of 2-cycloheptyl-5-iodo-1,3,4-thiadiazole (CID 63383517) is 2-cycloheptyl-5-iodo-1,3,4-thiadiazole.
What is the SMILES notation for 2-cycloheptyl-5-iodo-1,3,4-thiadiazole?
The canonical SMILES for 2-cycloheptyl-5-iodo-1,3,4-thiadiazole is Ic1nnc(C2CCCCCC2)s1.
What is the InChIKey of 2-cycloheptyl-5-iodo-1,3,4-thiadiazole?
The InChIKey is JSXZOZQIGKCWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2S/c10-9-12-11-8(13-9)7-5-3-1-2-4-6-7/h7H,1-6H2.
What are the key properties of 2-cycloheptyl-5-iodo-1,3,4-thiadiazole?
2-cycloheptyl-5-iodo-1,3,4-thiadiazole has a molecular weight of 308.19 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-5-iodo-1,3,4-thiadiazole is sourced from PubChem (CID 63383517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).