(3S)-3-bromo-3-methyloxolan-2-one

C5H7BrO2 — CID 15939456

IUPAC(3S)-3-bromo-3-methyloxolan-2-one
SMILESC[C@]1(Br)CCOC1=O
InChIInChI=1S/C5H7BrO2/c1-5(6)2-3-8-4(5)7/h2-3H2,1H3/t5-/m0/s1
InChIKeyMXEVTHILFFSWOG-YFKPBYRVSA-N
MW179.01 g/mol
LogP1.09
Rot. Bonds

About (3S)-3-bromo-3-methyloxolan-2-one

(3S)-3-bromo-3-methyloxolan-2-one (PubChem CID 15939456) has the molecular formula C5H7BrO2 and a molecular weight of 179.01 g/mol. Its IUPAC name is (3S)-3-bromo-3-methyloxolan-2-one.

Molecular Properties

Compound Name(3S)-3-bromo-3-methyloxolan-2-one
PubChem CID15939456
Molecular FormulaC5H7BrO2
Molecular Weight179.01 g/mol
Exact Mass177.96
IUPAC Name(3S)-3-bromo-3-methyloxolan-2-one
SMILESC[C@]1(Br)CCOC1=O
InChIInChI=1S/C5H7BrO2/c1-5(6)2-3-8-4(5)7/h2-3H2,1H3/t5-/m0/s1
InChIKeyMXEVTHILFFSWOG-YFKPBYRVSA-N
XLogP1.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.01
LogP ≤ 51.09
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

(3R)-3-methyl-2-oxooxolane-3-carbaldehyde
CID 95003018
3-(aminomethyl)-3-methyloxolan-2-one
CID 90431319
(3R)-3-methyl-3-[10-[(3R)-3-methyl-2-oxooxolan-3-yl]decyl]oxolan-2-one
CID 129405766
3,3-dimethyl-oxacyclopentadecan-2-one
CID 71147227
(3R)-3-hydroxy-3-methyloxan-2-one
CID 122221331
N-(3-methyl-2-oxooxolan-3-yl)acetamide
CID 551291
3-methyl-3-phenyloxolan-2-one
CID 15937425
(3R)-3-azido-3-methyloxolan-2-one
CID 23562298
3-amino-3-methyloxan-2-one;hydrochloride
CID 19437229
(3R)-3-ethyl-3-hydroxyoxolan-2-one
CID 100940075
(5S)-9,9-dimethyl-8-methylidene-2-oxaspiro[4.4]nonan-1-one
CID 10866939
3-acetyl-3-chloro(2,3-13C2)oxolan-2-one
CID 169432612

Frequently Asked Questions

What is the IUPAC name of (3S)-3-bromo-3-methyloxolan-2-one?
The IUPAC name of (3S)-3-bromo-3-methyloxolan-2-one (CID 15939456) is (3S)-3-bromo-3-methyloxolan-2-one.
What is the SMILES notation for (3S)-3-bromo-3-methyloxolan-2-one?
The canonical SMILES for (3S)-3-bromo-3-methyloxolan-2-one is C[C@]1(Br)CCOC1=O.
What is the InChIKey of (3S)-3-bromo-3-methyloxolan-2-one?
The InChIKey is MXEVTHILFFSWOG-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H7BrO2/c1-5(6)2-3-8-4(5)7/h2-3H2,1H3/t5-/m0/s1.
What are the key properties of (3S)-3-bromo-3-methyloxolan-2-one?
(3S)-3-bromo-3-methyloxolan-2-one has a molecular weight of 179.01 g/mol, XLogP of 1.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-bromo-3-methyloxolan-2-one is sourced from PubChem (CID 15939456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).