3-iodo-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazole

C9H10F3IN2S — CID 102943545

IUPAC3-iodo-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazole
SMILESFC(F)(F)C1CCC(c2nc(I)ns2)CC1
InChIInChI=1S/C9H10F3IN2S/c10-9(11,12)6-3-1-5(2-4-6)7-14-8(13)15-16-7/h5-6H,1-4H2
InChIKeyIGUSIMPZBGNLBA-UHFFFAOYSA-N
MW362.16 g/mol
LogP3.98
Rot. Bonds1

About 3-iodo-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazole

3-iodo-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazole (PubChem CID 102943545) has the molecular formula C9H10F3IN2S and a molecular weight of 362.16 g/mol. Its IUPAC name is 3-iodo-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-iodo-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazole
PubChem CID102943545
Molecular FormulaC9H10F3IN2S
Molecular Weight362.16 g/mol
Exact Mass361.96
IUPAC Name3-iodo-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazole
SMILESFC(F)(F)C1CCC(c2nc(I)ns2)CC1
InChIInChI=1S/C9H10F3IN2S/c10-9(11,12)6-3-1-5(2-4-6)7-14-8(13)15-16-7/h5-6H,1-4H2
InChIKeyIGUSIMPZBGNLBA-UHFFFAOYSA-N
XLogP3.98
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.16
LogP ≤ 53.98
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 3-iodo-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazole?
The IUPAC name of 3-iodo-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazole (CID 102943545) is 3-iodo-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-iodo-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazole?
The canonical SMILES for 3-iodo-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazole is FC(F)(F)C1CCC(c2nc(I)ns2)CC1.
What is the InChIKey of 3-iodo-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazole?
The InChIKey is IGUSIMPZBGNLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3IN2S/c10-9(11,12)6-3-1-5(2-4-6)7-14-8(13)15-16-7/h5-6H,1-4H2.
What are the key properties of 3-iodo-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazole?
3-iodo-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazole has a molecular weight of 362.16 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-thiadiazole is sourced from PubChem (CID 102943545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).