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

C11H17BrN2OS — CID 102618122

IUPAC5-bromo-3-(1-ethoxycycloheptyl)-1,2,4-thiadiazole
SMILESCCOC1(c2nsc(Br)n2)CCCCCC1
InChIInChI=1S/C11H17BrN2OS/c1-2-15-11(7-5-3-4-6-8-11)9-13-10(12)16-14-9/h2-8H2,1H3
InChIKeySMVXOQXZOCGJRB-UHFFFAOYSA-N
MW305.24 g/mol
LogP3.89
Rot. Bonds3

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

5-bromo-3-(1-ethoxycycloheptyl)-1,2,4-thiadiazole (PubChem CID 102618122) has the molecular formula C11H17BrN2OS and a molecular weight of 305.24 g/mol. Its IUPAC name is 5-bromo-3-(1-ethoxycycloheptyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-bromo-3-(1-ethoxycycloheptyl)-1,2,4-thiadiazole
PubChem CID102618122
Molecular FormulaC11H17BrN2OS
Molecular Weight305.24 g/mol
Exact Mass304.02
IUPAC Name5-bromo-3-(1-ethoxycycloheptyl)-1,2,4-thiadiazole
SMILESCCOC1(c2nsc(Br)n2)CCCCCC1
InChIInChI=1S/C11H17BrN2OS/c1-2-15-11(7-5-3-4-6-8-11)9-13-10(12)16-14-9/h2-8H2,1H3
InChIKeySMVXOQXZOCGJRB-UHFFFAOYSA-N
XLogP3.89
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Bromo-3-(1-methoxycyclohexyl)-1,2,4-thiadiazole
CID 102617885
5-Bromo-3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-thiadiazole
CID 102617889
5-Bromo-3-[cyclohexyl(ethoxy)methyl]-1,2,4-thiadiazole
CID 102617950
5-Bromo-3-(1-ethoxycyclopentyl)-1,2,4-thiadiazole
CID 102617991
5-Bromo-3-(1-methoxy-3-methylcyclohexyl)-1,2,4-thiadiazole
CID 102617993
5-Bromo-3-(1-methoxycycloheptyl)-1,2,4-thiadiazole
CID 102618045
5-Bromo-3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-thiadiazole
CID 102618116
5-Bromo-3-[cyclohexyl(methoxy)methyl]-1,2,4-thiadiazole
CID 102618117
5-Bromo-3-(1-ethoxy-3-methylcyclohexyl)-1,2,4-thiadiazole
CID 102618184
5-Bromo-3-(2-methyloxan-2-yl)-1,2,4-thiadiazole
CID 102618225
5-Bromo-3-(1-ethoxycyclohexyl)-1,2,4-thiadiazole
CID 102618227
5-Bromo-3-(1-methoxycyclopentyl)-1,2,4-thiadiazole
CID 102618268

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(1-ethoxycycloheptyl)-1,2,4-thiadiazole?
The IUPAC name of 5-bromo-3-(1-ethoxycycloheptyl)-1,2,4-thiadiazole (CID 102618122) is 5-bromo-3-(1-ethoxycycloheptyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-bromo-3-(1-ethoxycycloheptyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-bromo-3-(1-ethoxycycloheptyl)-1,2,4-thiadiazole is CCOC1(c2nsc(Br)n2)CCCCCC1.
What is the InChIKey of 5-bromo-3-(1-ethoxycycloheptyl)-1,2,4-thiadiazole?
The InChIKey is SMVXOQXZOCGJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2OS/c1-2-15-11(7-5-3-4-6-8-11)9-13-10(12)16-14-9/h2-8H2,1H3.
What are the key properties of 5-bromo-3-(1-ethoxycycloheptyl)-1,2,4-thiadiazole?
5-bromo-3-(1-ethoxycycloheptyl)-1,2,4-thiadiazole has a molecular weight of 305.24 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(1-ethoxycycloheptyl)-1,2,4-thiadiazole is sourced from PubChem (CID 102618122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).