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

C9H13BrN2S — CID 102617907

IUPAC5-bromo-3-(3-methylcyclohexyl)-1,2,4-thiadiazole
SMILESCC1CCCC(c2nsc(Br)n2)C1
InChIInChI=1S/C9H13BrN2S/c1-6-3-2-4-7(5-6)8-11-9(10)13-12-8/h6-7H,2-5H2,1H3
InChIKeyYQCVHWXRRQZBAR-UHFFFAOYSA-N
MW261.19 g/mol
LogP3.59
Rot. Bonds1

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

5-bromo-3-(3-methylcyclohexyl)-1,2,4-thiadiazole (PubChem CID 102617907) has the molecular formula C9H13BrN2S and a molecular weight of 261.19 g/mol. Its IUPAC name is 5-bromo-3-(3-methylcyclohexyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-bromo-3-(3-methylcyclohexyl)-1,2,4-thiadiazole
PubChem CID102617907
Molecular FormulaC9H13BrN2S
Molecular Weight261.19 g/mol
Exact Mass260.00
IUPAC Name5-bromo-3-(3-methylcyclohexyl)-1,2,4-thiadiazole
SMILESCC1CCCC(c2nsc(Br)n2)C1
InChIInChI=1S/C9H13BrN2S/c1-6-3-2-4-7(5-6)8-11-9(10)13-12-8/h6-7H,2-5H2,1H3
InChIKeyYQCVHWXRRQZBAR-UHFFFAOYSA-N
XLogP3.59
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(3-methylcyclohexyl)-1,2,4-thiadiazole?
The IUPAC name of 5-bromo-3-(3-methylcyclohexyl)-1,2,4-thiadiazole (CID 102617907) is 5-bromo-3-(3-methylcyclohexyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-bromo-3-(3-methylcyclohexyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-bromo-3-(3-methylcyclohexyl)-1,2,4-thiadiazole is CC1CCCC(c2nsc(Br)n2)C1.
What is the InChIKey of 5-bromo-3-(3-methylcyclohexyl)-1,2,4-thiadiazole?
The InChIKey is YQCVHWXRRQZBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2S/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-bromo-3-(3-methylcyclohexyl)-1,2,4-thiadiazole?
5-bromo-3-(3-methylcyclohexyl)-1,2,4-thiadiazole has a molecular weight of 261.19 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(3-methylcyclohexyl)-1,2,4-thiadiazole is sourced from PubChem (CID 102617907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).