2-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,3-oxazole

C10H14BrNOS — CID 106920981

IUPAC2-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,3-oxazole
SMILESCc1coc(SCC2(CBr)CCC2)n1
InChIInChI=1S/C10H14BrNOS/c1-8-5-13-9(12-8)14-7-10(6-11)3-2-4-10/h5H,2-4,6-7H2,1H3
InChIKeyQAPKEAAPXHMJBX-UHFFFAOYSA-N
MW276.20 g/mol
LogP3.64
Rot. Bonds4

About 2-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,3-oxazole

2-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,3-oxazole (PubChem CID 106920981) has the molecular formula C10H14BrNOS and a molecular weight of 276.20 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,3-oxazole
PubChem CID106920981
Molecular FormulaC10H14BrNOS
Molecular Weight276.20 g/mol
Exact Mass275.00
IUPAC Name2-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,3-oxazole
SMILESCc1coc(SCC2(CBr)CCC2)n1
InChIInChI=1S/C10H14BrNOS/c1-8-5-13-9(12-8)14-7-10(6-11)3-2-4-10/h5H,2-4,6-7H2,1H3
InChIKeyQAPKEAAPXHMJBX-UHFFFAOYSA-N
XLogP3.64
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,3-oxazole?
The IUPAC name of 2-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,3-oxazole (CID 106920981) is 2-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,3-oxazole.
What is the SMILES notation for 2-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,3-oxazole?
The canonical SMILES for 2-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,3-oxazole is Cc1coc(SCC2(CBr)CCC2)n1.
What is the InChIKey of 2-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,3-oxazole?
The InChIKey is QAPKEAAPXHMJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNOS/c1-8-5-13-9(12-8)14-7-10(6-11)3-2-4-10/h5H,2-4,6-7H2,1H3.
What are the key properties of 2-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,3-oxazole?
2-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,3-oxazole has a molecular weight of 276.20 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(bromomethyl)cyclobutyl]methylsulfanyl]-4-methyl-1,3-oxazole is sourced from PubChem (CID 106920981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).