[(1R,2S)-2-(3,4-dihydroxybutanethioyl)-3-oxocyclopentyl]methyl acetate

C12H18O5S — CID 57216877

IUPAC[(1R,2S)-2-(3,4-dihydroxybutanethioyl)-3-oxocyclopentyl]methyl acetate
SMILESCC(=O)OC[C@@H]1CCC(=O)[C@H]1C(=S)CC(O)CO
InChIInChI=1S/C12H18O5S/c1-7(14)17-6-8-2-3-10(16)12(8)11(18)4-9(15)5-13/h8-9,12-13,15H,2-6H2,1H3/t8-,9?,12-/m0/s1
InChIKeyKWGJVCJWBXLWDQ-OYGLUPDLSA-N
MW274.34 g/mol
LogP0.26
Rot. Bonds6

About [(1R,2S)-2-(3,4-dihydroxybutanethioyl)-3-oxocyclopentyl]methyl acetate

[(1R,2S)-2-(3,4-dihydroxybutanethioyl)-3-oxocyclopentyl]methyl acetate (PubChem CID 57216877) has the molecular formula C12H18O5S and a molecular weight of 274.34 g/mol. Its IUPAC name is [(1R,2S)-2-(3,4-dihydroxybutanethioyl)-3-oxocyclopentyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S)-2-(3,4-dihydroxybutanethioyl)-3-oxocyclopentyl]methyl acetate
PubChem CID57216877
Molecular FormulaC12H18O5S
Molecular Weight274.34 g/mol
Exact Mass274.09
IUPAC Name[(1R,2S)-2-(3,4-dihydroxybutanethioyl)-3-oxocyclopentyl]methyl acetate
SMILESCC(=O)OC[C@@H]1CCC(=O)[C@H]1C(=S)CC(O)CO
InChIInChI=1S/C12H18O5S/c1-7(14)17-6-8-2-3-10(16)12(8)11(18)4-9(15)5-13/h8-9,12-13,15H,2-6H2,1H3/t8-,9?,12-/m0/s1
InChIKeyKWGJVCJWBXLWDQ-OYGLUPDLSA-N
XLogP0.26
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(3,4-dihydroxybutanethioyl)-3-oxocyclopentyl]methyl acetate?
The IUPAC name of [(1R,2S)-2-(3,4-dihydroxybutanethioyl)-3-oxocyclopentyl]methyl acetate (CID 57216877) is [(1R,2S)-2-(3,4-dihydroxybutanethioyl)-3-oxocyclopentyl]methyl acetate.
What is the SMILES notation for [(1R,2S)-2-(3,4-dihydroxybutanethioyl)-3-oxocyclopentyl]methyl acetate?
The canonical SMILES for [(1R,2S)-2-(3,4-dihydroxybutanethioyl)-3-oxocyclopentyl]methyl acetate is CC(=O)OC[C@@H]1CCC(=O)[C@H]1C(=S)CC(O)CO.
What is the InChIKey of [(1R,2S)-2-(3,4-dihydroxybutanethioyl)-3-oxocyclopentyl]methyl acetate?
The InChIKey is KWGJVCJWBXLWDQ-OYGLUPDLSA-N. The full InChI is InChI=1S/C12H18O5S/c1-7(14)17-6-8-2-3-10(16)12(8)11(18)4-9(15)5-13/h8-9,12-13,15H,2-6H2,1H3/t8-,9?,12-/m0/s1.
What are the key properties of [(1R,2S)-2-(3,4-dihydroxybutanethioyl)-3-oxocyclopentyl]methyl acetate?
[(1R,2S)-2-(3,4-dihydroxybutanethioyl)-3-oxocyclopentyl]methyl acetate has a molecular weight of 274.34 g/mol, XLogP of 0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(3,4-dihydroxybutanethioyl)-3-oxocyclopentyl]methyl acetate is sourced from PubChem (CID 57216877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).