2-bromo-5-(4,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazole

C10H15BrN2OS — CID 114340978

IUPAC2-bromo-5-(4,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazole
SMILESCC1(C)CCC(Oc2nnc(Br)s2)CC1
InChIInChI=1S/C10H15BrN2OS/c1-10(2)5-3-7(4-6-10)14-9-13-12-8(11)15-9/h7H,3-6H2,1-2H3
InChIKeyVMICXMOLCNCDOT-UHFFFAOYSA-N
MW291.21 g/mol
LogP3.65
Rot. Bonds2

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

2-bromo-5-(4,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazole (PubChem CID 114340978) has the molecular formula C10H15BrN2OS and a molecular weight of 291.21 g/mol. Its IUPAC name is 2-bromo-5-(4,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-(4,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazole
PubChem CID114340978
Molecular FormulaC10H15BrN2OS
Molecular Weight291.21 g/mol
Exact Mass290.01
IUPAC Name2-bromo-5-(4,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazole
SMILESCC1(C)CCC(Oc2nnc(Br)s2)CC1
InChIInChI=1S/C10H15BrN2OS/c1-10(2)5-3-7(4-6-10)14-9-13-12-8(11)15-9/h7H,3-6H2,1-2H3
InChIKeyVMICXMOLCNCDOT-UHFFFAOYSA-N
XLogP3.65
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(4,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-(4,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazole (CID 114340978) is 2-bromo-5-(4,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-(4,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-(4,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazole is CC1(C)CCC(Oc2nnc(Br)s2)CC1.
What is the InChIKey of 2-bromo-5-(4,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazole?
The InChIKey is VMICXMOLCNCDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2OS/c1-10(2)5-3-7(4-6-10)14-9-13-12-8(11)15-9/h7H,3-6H2,1-2H3.
What are the key properties of 2-bromo-5-(4,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazole?
2-bromo-5-(4,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazole has a molecular weight of 291.21 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(4,4-dimethylcyclohexyl)oxy-1,3,4-thiadiazole is sourced from PubChem (CID 114340978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).