S-[(2R)-2-methyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate

C9H13NO4S — CID 102197435

IUPACS-[(2R)-2-methyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate
SMILESCC(=O)SC[C@H](C)C(=O)N1CCOC1=O
InChIInChI=1S/C9H13NO4S/c1-6(5-15-7(2)11)8(12)10-3-4-14-9(10)13/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyWSFKBPAZMYJOSZ-LURJTMIESA-N
MW231.27 g/mol
LogP0.88
Rot. Bonds3

About S-[(2R)-2-methyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate

S-[(2R)-2-methyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate (PubChem CID 102197435) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is S-[(2R)-2-methyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate.

Molecular Properties

Compound NameS-[(2R)-2-methyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate
PubChem CID102197435
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC NameS-[(2R)-2-methyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate
SMILESCC(=O)SC[C@H](C)C(=O)N1CCOC1=O
InChIInChI=1S/C9H13NO4S/c1-6(5-15-7(2)11)8(12)10-3-4-14-9(10)13/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyWSFKBPAZMYJOSZ-LURJTMIESA-N
XLogP0.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2R)-2-methyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate?
The IUPAC name of S-[(2R)-2-methyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate (CID 102197435) is S-[(2R)-2-methyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate.
What is the SMILES notation for S-[(2R)-2-methyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate?
The canonical SMILES for S-[(2R)-2-methyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate is CC(=O)SC[C@H](C)C(=O)N1CCOC1=O.
What is the InChIKey of S-[(2R)-2-methyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate?
The InChIKey is WSFKBPAZMYJOSZ-LURJTMIESA-N. The full InChI is InChI=1S/C9H13NO4S/c1-6(5-15-7(2)11)8(12)10-3-4-14-9(10)13/h6H,3-5H2,1-2H3/t6-/m0/s1.
What are the key properties of S-[(2R)-2-methyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate?
S-[(2R)-2-methyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate has a molecular weight of 231.27 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R)-2-methyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate is sourced from PubChem (CID 102197435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).