4-[2-(bromomethyl)-2-ethylbutyl]sulfanyloxane

C12H23BrOS — CID 64999012

IUPAC4-[2-(bromomethyl)-2-ethylbutyl]sulfanyloxane
SMILESCCC(CC)(CBr)CSC1CCOCC1
InChIInChI=1S/C12H23BrOS/c1-3-12(4-2,9-13)10-15-11-5-7-14-8-6-11/h11H,3-10H2,1-2H3
InChIKeyVLDIACGIGNSGBA-UHFFFAOYSA-N
MW295.29 g/mol
LogP4.10
Rot. Bonds6

About 4-[2-(bromomethyl)-2-ethylbutyl]sulfanyloxane

4-[2-(bromomethyl)-2-ethylbutyl]sulfanyloxane (PubChem CID 64999012) has the molecular formula C12H23BrOS and a molecular weight of 295.29 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-2-ethylbutyl]sulfanyloxane.

Molecular Properties

Compound Name4-[2-(bromomethyl)-2-ethylbutyl]sulfanyloxane
PubChem CID64999012
Molecular FormulaC12H23BrOS
Molecular Weight295.29 g/mol
Exact Mass294.07
IUPAC Name4-[2-(bromomethyl)-2-ethylbutyl]sulfanyloxane
SMILESCCC(CC)(CBr)CSC1CCOCC1
InChIInChI=1S/C12H23BrOS/c1-3-12(4-2,9-13)10-15-11-5-7-14-8-6-11/h11H,3-10H2,1-2H3
InChIKeyVLDIACGIGNSGBA-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': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-2-ethylbutyl]sulfanyloxane?
The IUPAC name of 4-[2-(bromomethyl)-2-ethylbutyl]sulfanyloxane (CID 64999012) is 4-[2-(bromomethyl)-2-ethylbutyl]sulfanyloxane.
What is the SMILES notation for 4-[2-(bromomethyl)-2-ethylbutyl]sulfanyloxane?
The canonical SMILES for 4-[2-(bromomethyl)-2-ethylbutyl]sulfanyloxane is CCC(CC)(CBr)CSC1CCOCC1.
What is the InChIKey of 4-[2-(bromomethyl)-2-ethylbutyl]sulfanyloxane?
The InChIKey is VLDIACGIGNSGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrOS/c1-3-12(4-2,9-13)10-15-11-5-7-14-8-6-11/h11H,3-10H2,1-2H3.
What are the key properties of 4-[2-(bromomethyl)-2-ethylbutyl]sulfanyloxane?
4-[2-(bromomethyl)-2-ethylbutyl]sulfanyloxane 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 4-[2-(bromomethyl)-2-ethylbutyl]sulfanyloxane is sourced from PubChem (CID 64999012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).