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

C8H9F2IN2S — CID 102943701

IUPAC5-(4,4-difluorocyclohexyl)-3-iodo-1,2,4-thiadiazole
SMILESFC1(F)CCC(c2nc(I)ns2)CC1
InChIInChI=1S/C8H9F2IN2S/c9-8(10)3-1-5(2-4-8)6-12-7(11)13-14-6/h5H,1-4H2
InChIKeyVQUNQPGIPGUGRS-UHFFFAOYSA-N
MW330.14 g/mol
LogP3.44
Rot. Bonds1

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

5-(4,4-difluorocyclohexyl)-3-iodo-1,2,4-thiadiazole (PubChem CID 102943701) has the molecular formula C8H9F2IN2S and a molecular weight of 330.14 g/mol. Its IUPAC name is 5-(4,4-difluorocyclohexyl)-3-iodo-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(4,4-difluorocyclohexyl)-3-iodo-1,2,4-thiadiazole
PubChem CID102943701
Molecular FormulaC8H9F2IN2S
Molecular Weight330.14 g/mol
Exact Mass329.95
IUPAC Name5-(4,4-difluorocyclohexyl)-3-iodo-1,2,4-thiadiazole
SMILESFC1(F)CCC(c2nc(I)ns2)CC1
InChIInChI=1S/C8H9F2IN2S/c9-8(10)3-1-5(2-4-8)6-12-7(11)13-14-6/h5H,1-4H2
InChIKeyVQUNQPGIPGUGRS-UHFFFAOYSA-N
XLogP3.44
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.14
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-(4,4-difluorocyclohexyl)-3-iodo-1,2,4-thiadiazole?
The IUPAC name of 5-(4,4-difluorocyclohexyl)-3-iodo-1,2,4-thiadiazole (CID 102943701) is 5-(4,4-difluorocyclohexyl)-3-iodo-1,2,4-thiadiazole.
What is the SMILES notation for 5-(4,4-difluorocyclohexyl)-3-iodo-1,2,4-thiadiazole?
The canonical SMILES for 5-(4,4-difluorocyclohexyl)-3-iodo-1,2,4-thiadiazole is FC1(F)CCC(c2nc(I)ns2)CC1.
What is the InChIKey of 5-(4,4-difluorocyclohexyl)-3-iodo-1,2,4-thiadiazole?
The InChIKey is VQUNQPGIPGUGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2IN2S/c9-8(10)3-1-5(2-4-8)6-12-7(11)13-14-6/h5H,1-4H2.
What are the key properties of 5-(4,4-difluorocyclohexyl)-3-iodo-1,2,4-thiadiazole?
5-(4,4-difluorocyclohexyl)-3-iodo-1,2,4-thiadiazole has a molecular weight of 330.14 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-(4,4-difluorocyclohexyl)-3-iodo-1,2,4-thiadiazole is sourced from PubChem (CID 102943701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).