3-(bromomethyl)-3-(3-ethylsulfanylpropyl)-2-methyloxolane

C11H21BrOS — CID 114536024

IUPAC3-(bromomethyl)-3-(3-ethylsulfanylpropyl)-2-methyloxolane
SMILESCCSCCCC1(CBr)CCOC1C
InChIInChI=1S/C11H21BrOS/c1-3-14-8-4-5-11(9-12)6-7-13-10(11)2/h10H,3-9H2,1-2H3
InChIKeyGDUOWYUGESFWCZ-UHFFFAOYSA-N
MW281.26 g/mol
LogP3.71
Rot. Bonds6

About 3-(bromomethyl)-3-(3-ethylsulfanylpropyl)-2-methyloxolane

3-(bromomethyl)-3-(3-ethylsulfanylpropyl)-2-methyloxolane (PubChem CID 114536024) has the molecular formula C11H21BrOS and a molecular weight of 281.26 g/mol. Its IUPAC name is 3-(bromomethyl)-3-(3-ethylsulfanylpropyl)-2-methyloxolane.

Molecular Properties

Compound Name3-(bromomethyl)-3-(3-ethylsulfanylpropyl)-2-methyloxolane
PubChem CID114536024
Molecular FormulaC11H21BrOS
Molecular Weight281.26 g/mol
Exact Mass280.05
IUPAC Name3-(bromomethyl)-3-(3-ethylsulfanylpropyl)-2-methyloxolane
SMILESCCSCCCC1(CBr)CCOC1C
InChIInChI=1S/C11H21BrOS/c1-3-14-8-4-5-11(9-12)6-7-13-10(11)2/h10H,3-9H2,1-2H3
InChIKeyGDUOWYUGESFWCZ-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 3-(bromomethyl)-3-(3-ethylsulfanylpropyl)-2-methyloxolane?
The IUPAC name of 3-(bromomethyl)-3-(3-ethylsulfanylpropyl)-2-methyloxolane (CID 114536024) is 3-(bromomethyl)-3-(3-ethylsulfanylpropyl)-2-methyloxolane.
What is the SMILES notation for 3-(bromomethyl)-3-(3-ethylsulfanylpropyl)-2-methyloxolane?
The canonical SMILES for 3-(bromomethyl)-3-(3-ethylsulfanylpropyl)-2-methyloxolane is CCSCCCC1(CBr)CCOC1C.
What is the InChIKey of 3-(bromomethyl)-3-(3-ethylsulfanylpropyl)-2-methyloxolane?
The InChIKey is GDUOWYUGESFWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrOS/c1-3-14-8-4-5-11(9-12)6-7-13-10(11)2/h10H,3-9H2,1-2H3.
What are the key properties of 3-(bromomethyl)-3-(3-ethylsulfanylpropyl)-2-methyloxolane?
3-(bromomethyl)-3-(3-ethylsulfanylpropyl)-2-methyloxolane 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 3-(bromomethyl)-3-(3-ethylsulfanylpropyl)-2-methyloxolane is sourced from PubChem (CID 114536024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).