(4S)-2-(bromomethyl)-4-methyl-1,3-dioxolane

C5H9BrO2 — CID 130671884

IUPAC(4S)-2-(bromomethyl)-4-methyl-1,3-dioxolane
SMILESC[C@H]1COC(CBr)O1
InChIInChI=1S/C5H9BrO2/c1-4-3-7-5(2-6)8-4/h4-5H,2-3H2,1H3/t4-,5?/m0/s1
InChIKeyDUQGHFJLJLUFMA-ROLXFIACSA-N
MW181.03 g/mol
LogP1.14
Rot. Bonds1

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

(4S)-2-(bromomethyl)-4-methyl-1,3-dioxolane (PubChem CID 130671884) has the molecular formula C5H9BrO2 and a molecular weight of 181.03 g/mol. Its IUPAC name is (4S)-2-(bromomethyl)-4-methyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S)-2-(bromomethyl)-4-methyl-1,3-dioxolane
PubChem CID130671884
Molecular FormulaC5H9BrO2
Molecular Weight181.03 g/mol
Exact Mass179.98
IUPAC Name(4S)-2-(bromomethyl)-4-methyl-1,3-dioxolane
SMILESC[C@H]1COC(CBr)O1
InChIInChI=1S/C5H9BrO2/c1-4-3-7-5(2-6)8-4/h4-5H,2-3H2,1H3/t4-,5?/m0/s1
InChIKeyDUQGHFJLJLUFMA-ROLXFIACSA-N
XLogP1.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.03
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-2-(bromomethyl)-4-methyl-1,3-dioxolane
CID 21122318
(2S)-2-ethyl-4-methyl-1,3-dioxolane
CID 59047916
[(4R)-4-methyl-1,3-dioxolan-2-yl]methanol
CID 142218805
(2R,4S)-4-methyl-2-(nitrosomethyl)-1,3-dioxolane
CID 89043720
2-[(4R)-4-methyl-1,3-dioxolan-2-yl]acetaldehyde
CID 54408460
O-[(4-methyl-1,3-dioxolan-2-yl)methyl]hydroxylamine
CID 134925790
3-(4-methyl-1,3-dioxolan-2-yl)propan-1-ol
CID 154524660
4-methyl-2-(2-methylprop-2-enyl)-1,3-dioxolane
CID 59066795
2-(4-methyl-1,3-dioxolan-2-yl)acetic acid
CID 175556854
(2S,4S)-2-hexyl-4-methyl-1,3-dioxolane
CID 36690472
(2R,4S)-4-methyl-2-nonyl-1,3-dioxolane
CID 76959551
3-(4-methyl-1,3-dioxolan-2-yl)propanal
CID 20507445

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(bromomethyl)-4-methyl-1,3-dioxolane?
The IUPAC name of (4S)-2-(bromomethyl)-4-methyl-1,3-dioxolane (CID 130671884) is (4S)-2-(bromomethyl)-4-methyl-1,3-dioxolane.
What is the SMILES notation for (4S)-2-(bromomethyl)-4-methyl-1,3-dioxolane?
The canonical SMILES for (4S)-2-(bromomethyl)-4-methyl-1,3-dioxolane is C[C@H]1COC(CBr)O1.
What is the InChIKey of (4S)-2-(bromomethyl)-4-methyl-1,3-dioxolane?
The InChIKey is DUQGHFJLJLUFMA-ROLXFIACSA-N. The full InChI is InChI=1S/C5H9BrO2/c1-4-3-7-5(2-6)8-4/h4-5H,2-3H2,1H3/t4-,5?/m0/s1.
What are the key properties of (4S)-2-(bromomethyl)-4-methyl-1,3-dioxolane?
(4S)-2-(bromomethyl)-4-methyl-1,3-dioxolane has a molecular weight of 181.03 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(bromomethyl)-4-methyl-1,3-dioxolane is sourced from PubChem (CID 130671884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).