1-(bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cycloheptane

C12H23BrOS — CID 65010459

IUPAC1-(bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cycloheptane
SMILESCOCCSCC1(CBr)CCCCCC1
InChIInChI=1S/C12H23BrOS/c1-14-8-9-15-11-12(10-13)6-4-2-3-5-7-12/h2-11H2,1H3
InChIKeySAGSRDNRPGKTST-UHFFFAOYSA-N
MW295.29 g/mol
LogP4.10
Rot. Bonds6

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

1-(bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cycloheptane (PubChem CID 65010459) has the molecular formula C12H23BrOS and a molecular weight of 295.29 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cycloheptane
PubChem CID65010459
Molecular FormulaC12H23BrOS
Molecular Weight295.29 g/mol
Exact Mass294.07
IUPAC Name1-(bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cycloheptane
SMILESCOCCSCC1(CBr)CCCCCC1
InChIInChI=1S/C12H23BrOS/c1-14-8-9-15-11-12(10-13)6-4-2-3-5-7-12/h2-11H2,1H3
InChIKeySAGSRDNRPGKTST-UHFFFAOYSA-N
XLogP4.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 54.10
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)cycloheptane?
The IUPAC name of 1-(bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cycloheptane (CID 65010459) is 1-(bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cycloheptane is COCCSCC1(CBr)CCCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cycloheptane?
The InChIKey is SAGSRDNRPGKTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrOS/c1-14-8-9-15-11-12(10-13)6-4-2-3-5-7-12/h2-11H2,1H3.
What are the key properties of 1-(bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cycloheptane?
1-(bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cycloheptane has a molecular weight of 295.29 g/mol, XLogP of 4.10, 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)cycloheptane is sourced from PubChem (CID 65010459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).