S-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl] ethanethioate

C9H15NO3S — CID 129013069

IUPACS-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl] ethanethioate
SMILESCC(=O)SC[C@@H]1C[C@@H](O)CN1C(C)=O
InChIInChI=1S/C9H15NO3S/c1-6(11)10-4-9(13)3-8(10)5-14-7(2)12/h8-9,13H,3-5H2,1-2H3/t8-,9+/m0/s1
InChIKeyUMSMTQGWEHXVAC-DTWKUNHWSA-N
MW217.29 g/mol
LogP0.25
Rot. Bonds2

About S-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl] ethanethioate

S-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl] ethanethioate (PubChem CID 129013069) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is S-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl] ethanethioate
PubChem CID129013069
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC NameS-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl] ethanethioate
SMILESCC(=O)SC[C@@H]1C[C@@H](O)CN1C(C)=O
InChIInChI=1S/C9H15NO3S/c1-6(11)10-4-9(13)3-8(10)5-14-7(2)12/h8-9,13H,3-5H2,1-2H3/t8-,9+/m0/s1
InChIKeyUMSMTQGWEHXVAC-DTWKUNHWSA-N
XLogP0.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.25
H-Bond Donors ≤ 51
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)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl] ethanethioate?
The IUPAC name of S-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl] ethanethioate (CID 129013069) is S-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl] ethanethioate?
The canonical SMILES for S-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl] ethanethioate is CC(=O)SC[C@@H]1C[C@@H](O)CN1C(C)=O.
What is the InChIKey of S-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl] ethanethioate?
The InChIKey is UMSMTQGWEHXVAC-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-6(11)10-4-9(13)3-8(10)5-14-7(2)12/h8-9,13H,3-5H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of S-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl] ethanethioate?
S-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl] ethanethioate has a molecular weight of 217.29 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(2S,4R)-1-acetyl-4-hydroxypyrrolidin-2-yl]methyl] ethanethioate is sourced from PubChem (CID 129013069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).