5-[(5-bromo-2-methylcyclohexyl)methyl]-1,3-thiazole

C11H16BrNS — CID 165497474

IUPAC5-[(5-bromo-2-methylcyclohexyl)methyl]-1,3-thiazole
SMILESCC1CCC(Br)CC1Cc1cncs1
InChIInChI=1S/C11H16BrNS/c1-8-2-3-10(12)4-9(8)5-11-6-13-7-14-11/h6-10H,2-5H2,1H3
InChIKeyFPDPITZMXIZZPG-UHFFFAOYSA-N
MW274.23 g/mol
LogP3.89
Rot. Bonds2

About 5-[(5-bromo-2-methylcyclohexyl)methyl]-1,3-thiazole

5-[(5-bromo-2-methylcyclohexyl)methyl]-1,3-thiazole (PubChem CID 165497474) has the molecular formula C11H16BrNS and a molecular weight of 274.23 g/mol. Its IUPAC name is 5-[(5-bromo-2-methylcyclohexyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[(5-bromo-2-methylcyclohexyl)methyl]-1,3-thiazole
PubChem CID165497474
Molecular FormulaC11H16BrNS
Molecular Weight274.23 g/mol
Exact Mass273.02
IUPAC Name5-[(5-bromo-2-methylcyclohexyl)methyl]-1,3-thiazole
SMILESCC1CCC(Br)CC1Cc1cncs1
InChIInChI=1S/C11H16BrNS/c1-8-2-3-10(12)4-9(8)5-11-6-13-7-14-11/h6-10H,2-5H2,1H3
InChIKeyFPDPITZMXIZZPG-UHFFFAOYSA-N
XLogP3.89
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-methylcyclohexyl)methyl]-1,3-thiazole?
The IUPAC name of 5-[(5-bromo-2-methylcyclohexyl)methyl]-1,3-thiazole (CID 165497474) is 5-[(5-bromo-2-methylcyclohexyl)methyl]-1,3-thiazole.
What is the SMILES notation for 5-[(5-bromo-2-methylcyclohexyl)methyl]-1,3-thiazole?
The canonical SMILES for 5-[(5-bromo-2-methylcyclohexyl)methyl]-1,3-thiazole is CC1CCC(Br)CC1Cc1cncs1.
What is the InChIKey of 5-[(5-bromo-2-methylcyclohexyl)methyl]-1,3-thiazole?
The InChIKey is FPDPITZMXIZZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNS/c1-8-2-3-10(12)4-9(8)5-11-6-13-7-14-11/h6-10H,2-5H2,1H3.
What are the key properties of 5-[(5-bromo-2-methylcyclohexyl)methyl]-1,3-thiazole?
5-[(5-bromo-2-methylcyclohexyl)methyl]-1,3-thiazole has a molecular weight of 274.23 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-methylcyclohexyl)methyl]-1,3-thiazole is sourced from PubChem (CID 165497474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).