3-(bromomethyl)-3-(3-methoxypropylsulfanylmethyl)pentane

C11H23BrOS — CID 64998272

IUPAC3-(bromomethyl)-3-(3-methoxypropylsulfanylmethyl)pentane
SMILESCCC(CC)(CBr)CSCCCOC
InChIInChI=1S/C11H23BrOS/c1-4-11(5-2,9-12)10-14-8-6-7-13-3/h4-10H2,1-3H3
InChIKeyVWSLHKMXWGSEMI-UHFFFAOYSA-N
MW283.27 g/mol
LogP3.96
Rot. Bonds9

About 3-(bromomethyl)-3-(3-methoxypropylsulfanylmethyl)pentane

3-(bromomethyl)-3-(3-methoxypropylsulfanylmethyl)pentane (PubChem CID 64998272) has the molecular formula C11H23BrOS and a molecular weight of 283.27 g/mol. Its IUPAC name is 3-(bromomethyl)-3-(3-methoxypropylsulfanylmethyl)pentane.

Molecular Properties

Compound Name3-(bromomethyl)-3-(3-methoxypropylsulfanylmethyl)pentane
PubChem CID64998272
Molecular FormulaC11H23BrOS
Molecular Weight283.27 g/mol
Exact Mass282.07
IUPAC Name3-(bromomethyl)-3-(3-methoxypropylsulfanylmethyl)pentane
SMILESCCC(CC)(CBr)CSCCCOC
InChIInChI=1S/C11H23BrOS/c1-4-11(5-2,9-12)10-14-8-6-7-13-3/h4-10H2,1-3H3
InChIKeyVWSLHKMXWGSEMI-UHFFFAOYSA-N
XLogP3.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 53.96
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 3-(bromomethyl)-3-(3-methoxypropylsulfanylmethyl)pentane?
The IUPAC name of 3-(bromomethyl)-3-(3-methoxypropylsulfanylmethyl)pentane (CID 64998272) is 3-(bromomethyl)-3-(3-methoxypropylsulfanylmethyl)pentane.
What is the SMILES notation for 3-(bromomethyl)-3-(3-methoxypropylsulfanylmethyl)pentane?
The canonical SMILES for 3-(bromomethyl)-3-(3-methoxypropylsulfanylmethyl)pentane is CCC(CC)(CBr)CSCCCOC.
What is the InChIKey of 3-(bromomethyl)-3-(3-methoxypropylsulfanylmethyl)pentane?
The InChIKey is VWSLHKMXWGSEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23BrOS/c1-4-11(5-2,9-12)10-14-8-6-7-13-3/h4-10H2,1-3H3.
What are the key properties of 3-(bromomethyl)-3-(3-methoxypropylsulfanylmethyl)pentane?
3-(bromomethyl)-3-(3-methoxypropylsulfanylmethyl)pentane has a molecular weight of 283.27 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-(3-methoxypropylsulfanylmethyl)pentane is sourced from PubChem (CID 64998272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).