4-(bromomethyl)-4-(2-methoxyethylsulfanylmethyl)heptane

C12H25BrOS — CID 65006340

IUPAC4-(bromomethyl)-4-(2-methoxyethylsulfanylmethyl)heptane
SMILESCCCC(CBr)(CCC)CSCCOC
InChIInChI=1S/C12H25BrOS/c1-4-6-12(10-13,7-5-2)11-15-9-8-14-3/h4-11H2,1-3H3
InChIKeyMEFZFYXWLDRWHR-UHFFFAOYSA-N
MW297.30 g/mol
LogP4.35
Rot. Bonds10

About 4-(bromomethyl)-4-(2-methoxyethylsulfanylmethyl)heptane

4-(bromomethyl)-4-(2-methoxyethylsulfanylmethyl)heptane (PubChem CID 65006340) has the molecular formula C12H25BrOS and a molecular weight of 297.30 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(2-methoxyethylsulfanylmethyl)heptane.

Molecular Properties

Compound Name4-(bromomethyl)-4-(2-methoxyethylsulfanylmethyl)heptane
PubChem CID65006340
Molecular FormulaC12H25BrOS
Molecular Weight297.30 g/mol
Exact Mass296.08
IUPAC Name4-(bromomethyl)-4-(2-methoxyethylsulfanylmethyl)heptane
SMILESCCCC(CBr)(CCC)CSCCOC
InChIInChI=1S/C12H25BrOS/c1-4-6-12(10-13,7-5-2)11-15-9-8-14-3/h4-11H2,1-3H3
InChIKeyMEFZFYXWLDRWHR-UHFFFAOYSA-N
XLogP4.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 54.35
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 4-(bromomethyl)-4-(2-methoxyethylsulfanylmethyl)heptane?
The IUPAC name of 4-(bromomethyl)-4-(2-methoxyethylsulfanylmethyl)heptane (CID 65006340) is 4-(bromomethyl)-4-(2-methoxyethylsulfanylmethyl)heptane.
What is the SMILES notation for 4-(bromomethyl)-4-(2-methoxyethylsulfanylmethyl)heptane?
The canonical SMILES for 4-(bromomethyl)-4-(2-methoxyethylsulfanylmethyl)heptane is CCCC(CBr)(CCC)CSCCOC.
What is the InChIKey of 4-(bromomethyl)-4-(2-methoxyethylsulfanylmethyl)heptane?
The InChIKey is MEFZFYXWLDRWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BrOS/c1-4-6-12(10-13,7-5-2)11-15-9-8-14-3/h4-11H2,1-3H3.
What are the key properties of 4-(bromomethyl)-4-(2-methoxyethylsulfanylmethyl)heptane?
4-(bromomethyl)-4-(2-methoxyethylsulfanylmethyl)heptane has a molecular weight of 297.30 g/mol, XLogP of 4.35, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-(2-methoxyethylsulfanylmethyl)heptane is sourced from PubChem (CID 65006340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).