S-[[(2S)-1-ethylpyrrolidin-2-yl]methyl] ethanethioate

C9H17NOS — CID 139923681

IUPACS-[[(2S)-1-ethylpyrrolidin-2-yl]methyl] ethanethioate
SMILESCCN1CCC[C@H]1CSC(C)=O
InChIInChI=1S/C9H17NOS/c1-3-10-6-4-5-9(10)7-12-8(2)11/h9H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyZUVOFODQOUUEBP-VIFPVBQESA-N
MW187.31 g/mol
LogP1.75
Rot. Bonds3

About S-[[(2S)-1-ethylpyrrolidin-2-yl]methyl] ethanethioate

S-[[(2S)-1-ethylpyrrolidin-2-yl]methyl] ethanethioate (PubChem CID 139923681) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is S-[[(2S)-1-ethylpyrrolidin-2-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[(2S)-1-ethylpyrrolidin-2-yl]methyl] ethanethioate
PubChem CID139923681
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC NameS-[[(2S)-1-ethylpyrrolidin-2-yl]methyl] ethanethioate
SMILESCCN1CCC[C@H]1CSC(C)=O
InChIInChI=1S/C9H17NOS/c1-3-10-6-4-5-9(10)7-12-8(2)11/h9H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyZUVOFODQOUUEBP-VIFPVBQESA-N
XLogP1.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-1-ethylpyrrolidin-2-yl]methyl] ethanethioate?
The IUPAC name of S-[[(2S)-1-ethylpyrrolidin-2-yl]methyl] ethanethioate (CID 139923681) is S-[[(2S)-1-ethylpyrrolidin-2-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[(2S)-1-ethylpyrrolidin-2-yl]methyl] ethanethioate?
The canonical SMILES for S-[[(2S)-1-ethylpyrrolidin-2-yl]methyl] ethanethioate is CCN1CCC[C@H]1CSC(C)=O.
What is the InChIKey of S-[[(2S)-1-ethylpyrrolidin-2-yl]methyl] ethanethioate?
The InChIKey is ZUVOFODQOUUEBP-VIFPVBQESA-N. The full InChI is InChI=1S/C9H17NOS/c1-3-10-6-4-5-9(10)7-12-8(2)11/h9H,3-7H2,1-2H3/t9-/m0/s1.
What are the key properties of S-[[(2S)-1-ethylpyrrolidin-2-yl]methyl] ethanethioate?
S-[[(2S)-1-ethylpyrrolidin-2-yl]methyl] ethanethioate has a molecular weight of 187.31 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(2S)-1-ethylpyrrolidin-2-yl]methyl] ethanethioate is sourced from PubChem (CID 139923681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).