(3R,4R,5S)-5-bromo-3-methyl-4-phenylsulfanyloxolan-2-one

C11H11BrO2S — CID 15885264

IUPAC(3R,4R,5S)-5-bromo-3-methyl-4-phenylsulfanyloxolan-2-one
SMILESC[C@@H]1C(=O)O[C@@H](Br)[C@@H]1Sc1ccccc1
InChIInChI=1S/C11H11BrO2S/c1-7-9(10(12)14-11(7)13)15-8-5-3-2-4-6-8/h2-7,9-10H,1H3/t7-,9+,10+/m0/s1
InChIKeyKUHPUNHPSIFKNQ-FXBDTBDDSA-N
MW287.18 g/mol
LogP3.06
Rot. Bonds2

About (3R,4R,5S)-5-bromo-3-methyl-4-phenylsulfanyloxolan-2-one

(3R,4R,5S)-5-bromo-3-methyl-4-phenylsulfanyloxolan-2-one (PubChem CID 15885264) has the molecular formula C11H11BrO2S and a molecular weight of 287.18 g/mol. Its IUPAC name is (3R,4R,5S)-5-bromo-3-methyl-4-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5S)-5-bromo-3-methyl-4-phenylsulfanyloxolan-2-one
PubChem CID15885264
Molecular FormulaC11H11BrO2S
Molecular Weight287.18 g/mol
Exact Mass285.97
IUPAC Name(3R,4R,5S)-5-bromo-3-methyl-4-phenylsulfanyloxolan-2-one
SMILESC[C@@H]1C(=O)O[C@@H](Br)[C@@H]1Sc1ccccc1
InChIInChI=1S/C11H11BrO2S/c1-7-9(10(12)14-11(7)13)15-8-5-3-2-4-6-8/h2-7,9-10H,1H3/t7-,9+,10+/m0/s1
InChIKeyKUHPUNHPSIFKNQ-FXBDTBDDSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.18
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-phenylsulfanyloxolane-2,4-dione
CID 121217010
(3R,4R,5S)-3,4-dimethyl-5-phenyloxolan-2-one
CID 101000241
4-methyl-3-phenylsulfanyloxan-2-one
CID 14862270
(4S)-4-methyl-5-phenylsulfanyl-1,3-oxazolidin-2-one
CID 131075728
(4S,5S)-4-methyl-5-phenylsulfanyl-1,3-oxazolidin-2-one
CID 14237750
4-tert-butyl-3-phenylsulfanyloxetan-2-one
CID 12552473
(3S)-5-hydroxy-3-phenylsulfanyloxolan-2-one
CID 131853660
3-methyl-4-(2-phenylethynyl)oxetan-2-one
CID 102261327
3,4-dimethyl-2-phenylsulfanyl-2H-furan-5-one
CID 140674094
(1R,2S,6S)-2-phenylsulfanyl-7-oxabicyclo[4.2.0]octan-8-one
CID 132547428
2-phenylsulfanyl-2H-furan-5-one
CID 15268021
(1R,2S,6R,7R,8S,9S)-8-chloro-9-phenylsulfanyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124771137

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-5-bromo-3-methyl-4-phenylsulfanyloxolan-2-one?
The IUPAC name of (3R,4R,5S)-5-bromo-3-methyl-4-phenylsulfanyloxolan-2-one (CID 15885264) is (3R,4R,5S)-5-bromo-3-methyl-4-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (3R,4R,5S)-5-bromo-3-methyl-4-phenylsulfanyloxolan-2-one?
The canonical SMILES for (3R,4R,5S)-5-bromo-3-methyl-4-phenylsulfanyloxolan-2-one is C[C@@H]1C(=O)O[C@@H](Br)[C@@H]1Sc1ccccc1.
What is the InChIKey of (3R,4R,5S)-5-bromo-3-methyl-4-phenylsulfanyloxolan-2-one?
The InChIKey is KUHPUNHPSIFKNQ-FXBDTBDDSA-N. The full InChI is InChI=1S/C11H11BrO2S/c1-7-9(10(12)14-11(7)13)15-8-5-3-2-4-6-8/h2-7,9-10H,1H3/t7-,9+,10+/m0/s1.
What are the key properties of (3R,4R,5S)-5-bromo-3-methyl-4-phenylsulfanyloxolan-2-one?
(3R,4R,5S)-5-bromo-3-methyl-4-phenylsulfanyloxolan-2-one has a molecular weight of 287.18 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-5-bromo-3-methyl-4-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 15885264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).