1-(bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cyclohexane

C11H21BrOS — CID 65002408

IUPAC1-(bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cyclohexane
SMILESCOCCSCC1(CBr)CCCCC1
InChIInChI=1S/C11H21BrOS/c1-13-7-8-14-10-11(9-12)5-3-2-4-6-11/h2-10H2,1H3
InChIKeyORTZEJUPKAWQOC-UHFFFAOYSA-N
MW281.26 g/mol
LogP3.71
Rot. Bonds6

About 1-(bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cyclohexane

1-(bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cyclohexane (PubChem CID 65002408) has the molecular formula C11H21BrOS and a molecular weight of 281.26 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cyclohexane
PubChem CID65002408
Molecular FormulaC11H21BrOS
Molecular Weight281.26 g/mol
Exact Mass280.05
IUPAC Name1-(bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cyclohexane
SMILESCOCCSCC1(CBr)CCCCC1
InChIInChI=1S/C11H21BrOS/c1-13-7-8-14-10-11(9-12)5-3-2-4-6-11/h2-10H2,1H3
InChIKeyORTZEJUPKAWQOC-UHFFFAOYSA-N
XLogP3.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cyclohexane?
The IUPAC name of 1-(bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cyclohexane (CID 65002408) is 1-(bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cyclohexane.
What is the SMILES notation for 1-(bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cyclohexane?
The canonical SMILES for 1-(bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cyclohexane is COCCSCC1(CBr)CCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cyclohexane?
The InChIKey is ORTZEJUPKAWQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrOS/c1-13-7-8-14-10-11(9-12)5-3-2-4-6-11/h2-10H2,1H3.
What are the key properties of 1-(bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cyclohexane?
1-(bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cyclohexane has a molecular weight of 281.26 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cyclohexane is sourced from PubChem (CID 65002408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).