[(1R,2S)-1-oxo-1,3-dithiolan-2-yl] benzoate

C10H10O3S2 — CID 134927403

IUPAC[(1R,2S)-1-oxo-1,3-dithiolan-2-yl] benzoate
SMILESO=C(O[C@H]1SCC[S@]1=O)c1ccccc1
InChIInChI=1S/C10H10O3S2/c11-9(8-4-2-1-3-5-8)13-10-14-6-7-15(10)12/h1-5,10H,6-7H2/t10-,15+/m0/s1
InChIKeyJIHOMRXOJOBZCE-ZUZCIYMTSA-N
MW242.32 g/mol
LogP1.62
Rot. Bonds2

About [(1R,2S)-1-oxo-1,3-dithiolan-2-yl] benzoate

[(1R,2S)-1-oxo-1,3-dithiolan-2-yl] benzoate (PubChem CID 134927403) has the molecular formula C10H10O3S2 and a molecular weight of 242.32 g/mol. Its IUPAC name is [(1R,2S)-1-oxo-1,3-dithiolan-2-yl] benzoate.

Molecular Properties

Compound Name[(1R,2S)-1-oxo-1,3-dithiolan-2-yl] benzoate
PubChem CID134927403
Molecular FormulaC10H10O3S2
Molecular Weight242.32 g/mol
Exact Mass242.01
IUPAC Name[(1R,2S)-1-oxo-1,3-dithiolan-2-yl] benzoate
SMILESO=C(O[C@H]1SCC[S@]1=O)c1ccccc1
InChIInChI=1S/C10H10O3S2/c11-9(8-4-2-1-3-5-8)13-10-14-6-7-15(10)12/h1-5,10H,6-7H2/t10-,15+/m0/s1
InChIKeyJIHOMRXOJOBZCE-ZUZCIYMTSA-N
XLogP1.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1,4-oxathian-3-yl benzoate
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[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
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CID 10862027
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
[(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate
CID 10990891
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[(3S,4S)-4-aminothiolan-3-yl] benzoate
CID 6545460
[(3R,4S)-4-aminothiolan-3-yl] benzoate;hydrochloride
CID 52993866
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
(4-benzoyloxycyclohex-2-en-1-yl) benzoate;methane
CID 161382520

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-oxo-1,3-dithiolan-2-yl] benzoate?
The IUPAC name of [(1R,2S)-1-oxo-1,3-dithiolan-2-yl] benzoate (CID 134927403) is [(1R,2S)-1-oxo-1,3-dithiolan-2-yl] benzoate.
What is the SMILES notation for [(1R,2S)-1-oxo-1,3-dithiolan-2-yl] benzoate?
The canonical SMILES for [(1R,2S)-1-oxo-1,3-dithiolan-2-yl] benzoate is O=C(O[C@H]1SCC[S@]1=O)c1ccccc1.
What is the InChIKey of [(1R,2S)-1-oxo-1,3-dithiolan-2-yl] benzoate?
The InChIKey is JIHOMRXOJOBZCE-ZUZCIYMTSA-N. The full InChI is InChI=1S/C10H10O3S2/c11-9(8-4-2-1-3-5-8)13-10-14-6-7-15(10)12/h1-5,10H,6-7H2/t10-,15+/m0/s1.
What are the key properties of [(1R,2S)-1-oxo-1,3-dithiolan-2-yl] benzoate?
[(1R,2S)-1-oxo-1,3-dithiolan-2-yl] benzoate has a molecular weight of 242.32 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-oxo-1,3-dithiolan-2-yl] benzoate is sourced from PubChem (CID 134927403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).