(2R)-2-bromo-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one

C9H15BrO2S2 — CID 10913566

IUPAC(2R)-2-bromo-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one
SMILESCC[C@]1(C(=O)[C@@H](C)Br)SCCC[S@]1=O
InChIInChI=1S/C9H15BrO2S2/c1-3-9(8(11)7(2)10)13-5-4-6-14(9)12/h7H,3-6H2,1-2H3/t7-,9+,14-/m1/s1
InChIKeyVJONLGMWLNVODF-UKXBGOPOSA-N
MW299.25 g/mol
LogP2.33
Rot. Bonds3

About (2R)-2-bromo-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one

(2R)-2-bromo-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one (PubChem CID 10913566) has the molecular formula C9H15BrO2S2 and a molecular weight of 299.25 g/mol. Its IUPAC name is (2R)-2-bromo-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-bromo-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one
PubChem CID10913566
Molecular FormulaC9H15BrO2S2
Molecular Weight299.25 g/mol
Exact Mass297.97
IUPAC Name(2R)-2-bromo-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one
SMILESCC[C@]1(C(=O)[C@@H](C)Br)SCCC[S@]1=O
InChIInChI=1S/C9H15BrO2S2/c1-3-9(8(11)7(2)10)13-5-4-6-14(9)12/h7H,3-6H2,1-2H3/t7-,9+,14-/m1/s1
InChIKeyVJONLGMWLNVODF-UKXBGOPOSA-N
XLogP2.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-bromo-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one with MolForge

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Related Compounds

1-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one
CID 14710453
1-[(2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one
CID 14943541
1-[(1R,2R)-1-oxo-2-propyl-1,3-dithiolan-2-yl]ethanone
CID 11117232
(2S)-2-ethyl-2-prop-2-enyl-1,3-dithiane 1-oxide
CID 100920855
ethyl (3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxybutanoate
CID 10589916
1-[(1R,3R)-2-ethyl-1,3-dioxo-1,3-dithian-2-yl]butan-1-one
CID 135055256
(2R)-1-(1-adamantyl)-2-bromopropan-1-one
CID 7058463
2-(4-bromophenyl)-2-butyl-1,3-dithiane 1-oxide
CID 54516993
2-tert-butyl-2-methyl-1,3-dithiane 1-oxide
CID 13072777
(2S)-2-methyl-2-prop-2-enyl-1,3-dithiane 1-oxide
CID 100920868
(2R)-2-methyl-3-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]propane-1,2-diol
CID 100920863
(2R)-2-(2-ethyl-1,3-dithian-2-yl)propanal
CID 102311898

Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one?
The IUPAC name of (2R)-2-bromo-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one (CID 10913566) is (2R)-2-bromo-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one.
What is the SMILES notation for (2R)-2-bromo-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one?
The canonical SMILES for (2R)-2-bromo-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one is CC[C@]1(C(=O)[C@@H](C)Br)SCCC[S@]1=O.
What is the InChIKey of (2R)-2-bromo-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one?
The InChIKey is VJONLGMWLNVODF-UKXBGOPOSA-N. The full InChI is InChI=1S/C9H15BrO2S2/c1-3-9(8(11)7(2)10)13-5-4-6-14(9)12/h7H,3-6H2,1-2H3/t7-,9+,14-/m1/s1.
What are the key properties of (2R)-2-bromo-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one?
(2R)-2-bromo-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one has a molecular weight of 299.25 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-bromo-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one is sourced from PubChem (CID 10913566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).