(4S,5S)-2-(bromomethyl)-4,5-dimethyl-1,3-dioxolane

C6H11BrO2 — CID 131166569

IUPAC(4S,5S)-2-(bromomethyl)-4,5-dimethyl-1,3-dioxolane
SMILESC[C@@H]1OC(CBr)O[C@H]1C
InChIInChI=1S/C6H11BrO2/c1-4-5(2)9-6(3-7)8-4/h4-6H,3H2,1-2H3/t4-,5-/m0/s1
InChIKeyMLTXBVPEJSXWGA-WHFBIAKZSA-N
MW195.06 g/mol
LogP1.53
Rot. Bonds1

About (4S,5S)-2-(bromomethyl)-4,5-dimethyl-1,3-dioxolane

(4S,5S)-2-(bromomethyl)-4,5-dimethyl-1,3-dioxolane (PubChem CID 131166569) has the molecular formula C6H11BrO2 and a molecular weight of 195.06 g/mol. Its IUPAC name is (4S,5S)-2-(bromomethyl)-4,5-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-2-(bromomethyl)-4,5-dimethyl-1,3-dioxolane
PubChem CID131166569
Molecular FormulaC6H11BrO2
Molecular Weight195.06 g/mol
Exact Mass193.99
IUPAC Name(4S,5S)-2-(bromomethyl)-4,5-dimethyl-1,3-dioxolane
SMILESC[C@@H]1OC(CBr)O[C@H]1C
InChIInChI=1S/C6H11BrO2/c1-4-5(2)9-6(3-7)8-4/h4-6H,3H2,1-2H3/t4-,5-/m0/s1
InChIKeyMLTXBVPEJSXWGA-WHFBIAKZSA-N
XLogP1.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.06
LogP ≤ 51.53
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 (4S,5S)-2-(bromomethyl)-4,5-dimethyl-1,3-dioxolane?
The IUPAC name of (4S,5S)-2-(bromomethyl)-4,5-dimethyl-1,3-dioxolane (CID 131166569) is (4S,5S)-2-(bromomethyl)-4,5-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-2-(bromomethyl)-4,5-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S,5S)-2-(bromomethyl)-4,5-dimethyl-1,3-dioxolane is C[C@@H]1OC(CBr)O[C@H]1C.
What is the InChIKey of (4S,5S)-2-(bromomethyl)-4,5-dimethyl-1,3-dioxolane?
The InChIKey is MLTXBVPEJSXWGA-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H11BrO2/c1-4-5(2)9-6(3-7)8-4/h4-6H,3H2,1-2H3/t4-,5-/m0/s1.
What are the key properties of (4S,5S)-2-(bromomethyl)-4,5-dimethyl-1,3-dioxolane?
(4S,5S)-2-(bromomethyl)-4,5-dimethyl-1,3-dioxolane has a molecular weight of 195.06 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-(bromomethyl)-4,5-dimethyl-1,3-dioxolane is sourced from PubChem (CID 131166569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).