2-bromo-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole

C12H19BrN2OS — CID 64622808

IUPAC2-bromo-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole
SMILESCC1CCC(C(C)C)C(Oc2nnc(Br)s2)C1
InChIInChI=1S/C12H19BrN2OS/c1-7(2)9-5-4-8(3)6-10(9)16-12-15-14-11(13)17-12/h7-10H,4-6H2,1-3H3
InChIKeyRCEPXIWMZNLIOR-UHFFFAOYSA-N
MW319.27 g/mol
LogP4.14
Rot. Bonds3

About 2-bromo-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole

2-bromo-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole (PubChem CID 64622808) has the molecular formula C12H19BrN2OS and a molecular weight of 319.27 g/mol. Its IUPAC name is 2-bromo-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole
PubChem CID64622808
Molecular FormulaC12H19BrN2OS
Molecular Weight319.27 g/mol
Exact Mass318.04
IUPAC Name2-bromo-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole
SMILESCC1CCC(C(C)C)C(Oc2nnc(Br)s2)C1
InChIInChI=1S/C12H19BrN2OS/c1-7(2)9-5-4-8(3)6-10(9)16-12-15-14-11(13)17-12/h7-10H,4-6H2,1-3H3
InChIKeyRCEPXIWMZNLIOR-UHFFFAOYSA-N
XLogP4.14
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole (CID 64622808) is 2-bromo-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole is CC1CCC(C(C)C)C(Oc2nnc(Br)s2)C1.
What is the InChIKey of 2-bromo-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole?
The InChIKey is RCEPXIWMZNLIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2OS/c1-7(2)9-5-4-8(3)6-10(9)16-12-15-14-11(13)17-12/h7-10H,4-6H2,1-3H3.
What are the key properties of 2-bromo-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole?
2-bromo-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole has a molecular weight of 319.27 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1,3,4-thiadiazole is sourced from PubChem (CID 64622808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).