3-bromo-5-methoxy-4-propan-2-ylsulfanyloxolan-2-one

C8H13BrO3S — CID 13107800

IUPAC3-bromo-5-methoxy-4-propan-2-ylsulfanyloxolan-2-one
SMILESCOC1OC(=O)C(Br)C1SC(C)C
InChIInChI=1S/C8H13BrO3S/c1-4(2)13-6-5(9)7(10)12-8(6)11-3/h4-6,8H,1-3H3
InChIKeyNIQWZEGYPZXIHJ-UHFFFAOYSA-N
MW269.16 g/mol
LogP1.79
Rot. Bonds3

About 3-bromo-5-methoxy-4-propan-2-ylsulfanyloxolan-2-one

3-bromo-5-methoxy-4-propan-2-ylsulfanyloxolan-2-one (PubChem CID 13107800) has the molecular formula C8H13BrO3S and a molecular weight of 269.16 g/mol. Its IUPAC name is 3-bromo-5-methoxy-4-propan-2-ylsulfanyloxolan-2-one.

Molecular Properties

Compound Name3-bromo-5-methoxy-4-propan-2-ylsulfanyloxolan-2-one
PubChem CID13107800
Molecular FormulaC8H13BrO3S
Molecular Weight269.16 g/mol
Exact Mass267.98
IUPAC Name3-bromo-5-methoxy-4-propan-2-ylsulfanyloxolan-2-one
SMILESCOC1OC(=O)C(Br)C1SC(C)C
InChIInChI=1S/C8H13BrO3S/c1-4(2)13-6-5(9)7(10)12-8(6)11-3/h4-6,8H,1-3H3
InChIKeyNIQWZEGYPZXIHJ-UHFFFAOYSA-N
XLogP1.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.16
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-5-methoxy-4-propan-2-ylsulfanyloxolan-2-one
CID 13107790
(1R,4R,5S,7S)-4,7-dimethoxy-3,8-dioxabicyclo[3.2.1]octan-2-one
CID 23254739
3-bromooxiran-2-one
CID 150788377
(3S,5S)-5-[(1R)-1-bromo-3-methylbutyl]-3-methoxyoxolan-2-one
CID 23241170
[(3R,4S)-4-[(2S)-butan-2-yl]-2-methoxy-5-oxooxolan-3-yl] 2,2,2-trifluoroacetate
CID 143687295
(3S,4R,5R)-3-hydroxy-4-methyl-5-propan-2-yloxolan-2-one
CID 92979432
6,6-dimethyl-4-propan-2-yloxy-3-oxabicyclo[3.1.0]hexan-2-one
CID 14326045
(3S,5R)-5-[(1S)-1-iodo-3-methylbutyl]-3-methoxyoxolan-2-one
CID 23241163
(3S,4R,5R)-3,4-dimethyl-5-propan-2-yloxolan-2-one
CID 45096004
(2S,5S,6S)-6-methoxy-5-methyl-2-propan-2-yloxan-3-one
CID 11063134
3-methoxy-2-oxabicyclo[2.2.1]hept-5-en-7-one
CID 130037538
4-methoxy-3,5-dimethyloxolan-2-one
CID 88984287

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-4-propan-2-ylsulfanyloxolan-2-one?
The IUPAC name of 3-bromo-5-methoxy-4-propan-2-ylsulfanyloxolan-2-one (CID 13107800) is 3-bromo-5-methoxy-4-propan-2-ylsulfanyloxolan-2-one.
What is the SMILES notation for 3-bromo-5-methoxy-4-propan-2-ylsulfanyloxolan-2-one?
The canonical SMILES for 3-bromo-5-methoxy-4-propan-2-ylsulfanyloxolan-2-one is COC1OC(=O)C(Br)C1SC(C)C.
What is the InChIKey of 3-bromo-5-methoxy-4-propan-2-ylsulfanyloxolan-2-one?
The InChIKey is NIQWZEGYPZXIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO3S/c1-4(2)13-6-5(9)7(10)12-8(6)11-3/h4-6,8H,1-3H3.
What are the key properties of 3-bromo-5-methoxy-4-propan-2-ylsulfanyloxolan-2-one?
3-bromo-5-methoxy-4-propan-2-ylsulfanyloxolan-2-one has a molecular weight of 269.16 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-4-propan-2-ylsulfanyloxolan-2-one is sourced from PubChem (CID 13107800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).