S-[[(3S,5S)-5-(2-acetylsulfanylpropan-2-yl)-2-oxooxolan-3-yl]methyl] ethanethioate

C12H18O4S2 — CID 86749069

IUPACS-[[(3S,5S)-5-(2-acetylsulfanylpropan-2-yl)-2-oxooxolan-3-yl]methyl] ethanethioate
SMILESCC(=O)SC[C@H]1C[C@@H](C(C)(C)SC(C)=O)OC1=O
InChIInChI=1S/C12H18O4S2/c1-7(13)17-6-9-5-10(16-11(9)15)12(3,4)18-8(2)14/h9-10H,5-6H2,1-4H3/t9-,10+/m1/s1
InChIKeyHYKNPPGKZKUUSF-ZJUUUORDSA-N
MW290.41 g/mol
LogP2.26
Rot. Bonds4

About S-[[(3S,5S)-5-(2-acetylsulfanylpropan-2-yl)-2-oxooxolan-3-yl]methyl] ethanethioate

S-[[(3S,5S)-5-(2-acetylsulfanylpropan-2-yl)-2-oxooxolan-3-yl]methyl] ethanethioate (PubChem CID 86749069) has the molecular formula C12H18O4S2 and a molecular weight of 290.41 g/mol. Its IUPAC name is S-[[(3S,5S)-5-(2-acetylsulfanylpropan-2-yl)-2-oxooxolan-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[(3S,5S)-5-(2-acetylsulfanylpropan-2-yl)-2-oxooxolan-3-yl]methyl] ethanethioate
PubChem CID86749069
Molecular FormulaC12H18O4S2
Molecular Weight290.41 g/mol
Exact Mass290.06
IUPAC NameS-[[(3S,5S)-5-(2-acetylsulfanylpropan-2-yl)-2-oxooxolan-3-yl]methyl] ethanethioate
SMILESCC(=O)SC[C@H]1C[C@@H](C(C)(C)SC(C)=O)OC1=O
InChIInChI=1S/C12H18O4S2/c1-7(13)17-6-9-5-10(16-11(9)15)12(3,4)18-8(2)14/h9-10H,5-6H2,1-4H3/t9-,10+/m1/s1
InChIKeyHYKNPPGKZKUUSF-ZJUUUORDSA-N
XLogP2.26
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[[(3S,5S)-5-(2-acetylsulfanylpropan-2-yl)-2-oxooxolan-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[(3S,5S)-5-(2-acetylsulfanylpropan-2-yl)-2-oxooxolan-3-yl]methyl] ethanethioate (CID 86749069) is S-[[(3S,5S)-5-(2-acetylsulfanylpropan-2-yl)-2-oxooxolan-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[(3S,5S)-5-(2-acetylsulfanylpropan-2-yl)-2-oxooxolan-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[(3S,5S)-5-(2-acetylsulfanylpropan-2-yl)-2-oxooxolan-3-yl]methyl] ethanethioate is CC(=O)SC[C@H]1C[C@@H](C(C)(C)SC(C)=O)OC1=O.
What is the InChIKey of S-[[(3S,5S)-5-(2-acetylsulfanylpropan-2-yl)-2-oxooxolan-3-yl]methyl] ethanethioate?
The InChIKey is HYKNPPGKZKUUSF-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H18O4S2/c1-7(13)17-6-9-5-10(16-11(9)15)12(3,4)18-8(2)14/h9-10H,5-6H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of S-[[(3S,5S)-5-(2-acetylsulfanylpropan-2-yl)-2-oxooxolan-3-yl]methyl] ethanethioate?
S-[[(3S,5S)-5-(2-acetylsulfanylpropan-2-yl)-2-oxooxolan-3-yl]methyl] ethanethioate has a molecular weight of 290.41 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(3S,5S)-5-(2-acetylsulfanylpropan-2-yl)-2-oxooxolan-3-yl]methyl] ethanethioate is sourced from PubChem (CID 86749069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).