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

C9H16O2S2 — CID 14710453

IUPAC1-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one
SMILESCCC(=O)[C@]1(CC)SCCC[S@@]1=O
InChIInChI=1S/C9H16O2S2/c1-3-8(10)9(4-2)12-6-5-7-13(9)11/h3-7H2,1-2H3/t9-,13+/m1/s1
InChIKeyKJTPFXJYNLWBMA-RNCFNFMXSA-N
MW220.36 g/mol
LogP1.96
Rot. Bonds3

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

1-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one (PubChem CID 14710453) has the molecular formula C9H16O2S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 1-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one
PubChem CID14710453
Molecular FormulaC9H16O2S2
Molecular Weight220.36 g/mol
Exact Mass220.06
IUPAC Name1-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one
SMILESCCC(=O)[C@]1(CC)SCCC[S@@]1=O
InChIInChI=1S/C9H16O2S2/c1-3-8(10)9(4-2)12-6-5-7-13(9)11/h3-7H2,1-2H3/t9-,13+/m1/s1
InChIKeyKJTPFXJYNLWBMA-RNCFNFMXSA-N
XLogP1.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one
CID 14943541
(2R)-2-bromo-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one
CID 10913566
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
1-[(1R,3R)-2-ethyl-1,3-dioxo-1,3-dithian-2-yl]butan-1-one
CID 135055256
(2S)-2-methyl-2-prop-2-enyl-1,3-dithiane 1-oxide
CID 100920868
ethyl (3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxybutanoate
CID 10589916
(2R)-2-methyl-3-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]propane-1,2-diol
CID 100920863
ethyl (3R)-3-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxypentanoate
CID 122408505
2-tert-butyl-2-methyl-1,3-dithiane 1-oxide
CID 13072777
ethyl 2-(2-methyl-1-oxo-1,3-dithiolan-2-yl)acetate
CID 101008152
1-[1-(aminomethyl)cyclobutyl]propan-1-one
CID 116600219

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one?
The IUPAC name of 1-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one (CID 14710453) is 1-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one.
What is the SMILES notation for 1-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one?
The canonical SMILES for 1-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one is CCC(=O)[C@]1(CC)SCCC[S@@]1=O.
What is the InChIKey of 1-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one?
The InChIKey is KJTPFXJYNLWBMA-RNCFNFMXSA-N. The full InChI is InChI=1S/C9H16O2S2/c1-3-8(10)9(4-2)12-6-5-7-13(9)11/h3-7H2,1-2H3/t9-,13+/m1/s1.
What are the key properties of 1-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one?
1-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one has a molecular weight of 220.36 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one is sourced from PubChem (CID 14710453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).