[(1R,2S)-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxocyclopentyl] acetate

C11H18O5S — CID 70170668

IUPAC[(1R,2S)-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxocyclopentyl] acetate
SMILESCC(=O)O[C@@H]1CCC(=O)[C@H]1CSCC(O)CO
InChIInChI=1S/C11H18O5S/c1-7(13)16-11-3-2-10(15)9(11)6-17-5-8(14)4-12/h8-9,11-12,14H,2-6H2,1H3/t8?,9-,11-/m1/s1
InChIKeyVRMBFTRZWHQKIV-HOGWDWRMSA-N
MW262.33 g/mol
LogP-0.02
Rot. Bonds6

About [(1R,2S)-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxocyclopentyl] acetate

[(1R,2S)-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxocyclopentyl] acetate (PubChem CID 70170668) has the molecular formula C11H18O5S and a molecular weight of 262.33 g/mol. Its IUPAC name is [(1R,2S)-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxocyclopentyl] acetate.

Molecular Properties

Compound Name[(1R,2S)-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxocyclopentyl] acetate
PubChem CID70170668
Molecular FormulaC11H18O5S
Molecular Weight262.33 g/mol
Exact Mass262.09
IUPAC Name[(1R,2S)-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxocyclopentyl] acetate
SMILESCC(=O)O[C@@H]1CCC(=O)[C@H]1CSCC(O)CO
InChIInChI=1S/C11H18O5S/c1-7(13)16-11-3-2-10(15)9(11)6-17-5-8(14)4-12/h8-9,11-12,14H,2-6H2,1H3/t8?,9-,11-/m1/s1
InChIKeyVRMBFTRZWHQKIV-HOGWDWRMSA-N
XLogP-0.02
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxocyclopentyl] acetate?
The IUPAC name of [(1R,2S)-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxocyclopentyl] acetate (CID 70170668) is [(1R,2S)-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxocyclopentyl] acetate.
What is the SMILES notation for [(1R,2S)-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxocyclopentyl] acetate?
The canonical SMILES for [(1R,2S)-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxocyclopentyl] acetate is CC(=O)O[C@@H]1CCC(=O)[C@H]1CSCC(O)CO.
What is the InChIKey of [(1R,2S)-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxocyclopentyl] acetate?
The InChIKey is VRMBFTRZWHQKIV-HOGWDWRMSA-N. The full InChI is InChI=1S/C11H18O5S/c1-7(13)16-11-3-2-10(15)9(11)6-17-5-8(14)4-12/h8-9,11-12,14H,2-6H2,1H3/t8?,9-,11-/m1/s1.
What are the key properties of [(1R,2S)-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxocyclopentyl] acetate?
[(1R,2S)-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxocyclopentyl] acetate has a molecular weight of 262.33 g/mol, XLogP of -0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxocyclopentyl] acetate is sourced from PubChem (CID 70170668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).