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

C9H13BrN2OS — CID 64622388

IUPAC2-bromo-5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole
SMILESCC1CCC(Oc2nnc(Br)s2)CC1
InChIInChI=1S/C9H13BrN2OS/c1-6-2-4-7(5-3-6)13-9-12-11-8(10)14-9/h6-7H,2-5H2,1H3
InChIKeySKQDVOICHCYMAU-UHFFFAOYSA-N
MW277.19 g/mol
LogP3.26
Rot. Bonds2

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

2-bromo-5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole (PubChem CID 64622388) has the molecular formula C9H13BrN2OS and a molecular weight of 277.19 g/mol. Its IUPAC name is 2-bromo-5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole
PubChem CID64622388
Molecular FormulaC9H13BrN2OS
Molecular Weight277.19 g/mol
Exact Mass275.99
IUPAC Name2-bromo-5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole
SMILESCC1CCC(Oc2nnc(Br)s2)CC1
InChIInChI=1S/C9H13BrN2OS/c1-6-2-4-7(5-3-6)13-9-12-11-8(10)14-9/h6-7H,2-5H2,1H3
InChIKeySKQDVOICHCYMAU-UHFFFAOYSA-N
XLogP3.26
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 53.26
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-methylcyclohexyl)oxy-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole (CID 64622388) is 2-bromo-5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole is CC1CCC(Oc2nnc(Br)s2)CC1.
What is the InChIKey of 2-bromo-5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole?
The InChIKey is SKQDVOICHCYMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2OS/c1-6-2-4-7(5-3-6)13-9-12-11-8(10)14-9/h6-7H,2-5H2,1H3.
What are the key properties of 2-bromo-5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole?
2-bromo-5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole has a molecular weight of 277.19 g/mol, XLogP of 3.26, 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-methylcyclohexyl)oxy-1,3,4-thiadiazole is sourced from PubChem (CID 64622388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).