S-[[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]methyl] ethanethioate

C11H18O3S — CID 57248618

IUPACS-[[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]methyl] ethanethioate
SMILESCC(=O)SC[C@@H]1C[C@@H](CC(C)C)C(=O)O1
InChIInChI=1S/C11H18O3S/c1-7(2)4-9-5-10(14-11(9)13)6-15-8(3)12/h7,9-10H,4-6H2,1-3H3/t9-,10+/m1/s1
InChIKeySBUXXYOLAOXXPM-ZJUUUORDSA-N
MW230.33 g/mol
LogP2.24
Rot. Bonds4

About S-[[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]methyl] ethanethioate

S-[[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]methyl] ethanethioate (PubChem CID 57248618) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is S-[[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]methyl] ethanethioate
PubChem CID57248618
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC NameS-[[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]methyl] ethanethioate
SMILESCC(=O)SC[C@@H]1C[C@@H](CC(C)C)C(=O)O1
InChIInChI=1S/C11H18O3S/c1-7(2)4-9-5-10(14-11(9)13)6-15-8(3)12/h7,9-10H,4-6H2,1-3H3/t9-,10+/m1/s1
InChIKeySBUXXYOLAOXXPM-ZJUUUORDSA-N
XLogP2.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]methyl] ethanethioate?
The IUPAC name of S-[[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]methyl] ethanethioate (CID 57248618) is S-[[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]methyl] ethanethioate?
The canonical SMILES for S-[[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]methyl] ethanethioate is CC(=O)SC[C@@H]1C[C@@H](CC(C)C)C(=O)O1.
What is the InChIKey of S-[[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]methyl] ethanethioate?
The InChIKey is SBUXXYOLAOXXPM-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H18O3S/c1-7(2)4-9-5-10(14-11(9)13)6-15-8(3)12/h7,9-10H,4-6H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of S-[[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]methyl] ethanethioate?
S-[[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]methyl] ethanethioate has a molecular weight of 230.33 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(2S,4R)-4-(2-methylpropyl)-5-oxooxolan-2-yl]methyl] ethanethioate is sourced from PubChem (CID 57248618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).