S-[(2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propyl] ethanethioate

C10H17NO2S — CID 163751383

IUPACS-[(2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propyl] ethanethioate
SMILESCC(=O)SC[C@@H](C)C[C@@H]1CCNC1=O
InChIInChI=1S/C10H17NO2S/c1-7(6-14-8(2)12)5-9-3-4-11-10(9)13/h7,9H,3-6H2,1-2H3,(H,11,13)/t7-,9-/m0/s1
InChIKeyUWXVOCOFDYTURD-CBAPKCEASA-N
MW215.32 g/mol
LogP1.43
Rot. Bonds4

About S-[(2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propyl] ethanethioate

S-[(2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propyl] ethanethioate (PubChem CID 163751383) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is S-[(2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propyl] ethanethioate.

Molecular Properties

Compound NameS-[(2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propyl] ethanethioate
PubChem CID163751383
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC NameS-[(2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propyl] ethanethioate
SMILESCC(=O)SC[C@@H](C)C[C@@H]1CCNC1=O
InChIInChI=1S/C10H17NO2S/c1-7(6-14-8(2)12)5-9-3-4-11-10(9)13/h7,9H,3-6H2,1-2H3,(H,11,13)/t7-,9-/m0/s1
InChIKeyUWXVOCOFDYTURD-CBAPKCEASA-N
XLogP1.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminopropyl)pyrrolidin-2-one
CID 82651299
(3R)-3-[(2S)-2-methylbut-3-enyl]pyrrolidin-2-one
CID 163537974
S-[(2-oxoazepan-3-yl)methyl] ethanethioate
CID 155973947
2-amino-3-(2-oxopyrrolidin-3-yl)propanamide
CID 166112267
3-[2-(oxidoamino)propyl]pyrrolidin-2-one
CID 176958706
3-(3-oxobutyl)pyrrolidin-2-one
CID 82416368
3-(3-fluoro-2-hydroxypropyl)pyrrolidin-2-one
CID 130843908
3-[(2S)-3-hydroxy-2-(methylamino)propyl]pyrrolidin-2-one
CID 58593524
methoxymethane;3-(2-methyl-3-oxopentyl)pyrrolidin-2-one;molecular hydrogen
CID 162682105
2-amino-3-(2-oxopyrrolidin-3-yl)propanamide;prop-1-ene
CID 166112266
(3S)-3-amino-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]-N-propan-2-ylbutanamide;hydrochloride
CID 134306097
3-(2-aminobut-3-ynyl)pyrrolidin-2-one;methanol
CID 171843230

Frequently Asked Questions

What is the IUPAC name of S-[(2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propyl] ethanethioate?
The IUPAC name of S-[(2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propyl] ethanethioate (CID 163751383) is S-[(2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propyl] ethanethioate.
What is the SMILES notation for S-[(2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propyl] ethanethioate?
The canonical SMILES for S-[(2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propyl] ethanethioate is CC(=O)SC[C@@H](C)C[C@@H]1CCNC1=O.
What is the InChIKey of S-[(2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propyl] ethanethioate?
The InChIKey is UWXVOCOFDYTURD-CBAPKCEASA-N. The full InChI is InChI=1S/C10H17NO2S/c1-7(6-14-8(2)12)5-9-3-4-11-10(9)13/h7,9H,3-6H2,1-2H3,(H,11,13)/t7-,9-/m0/s1.
What are the key properties of S-[(2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propyl] ethanethioate?
S-[(2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propyl] ethanethioate has a molecular weight of 215.32 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propyl] ethanethioate is sourced from PubChem (CID 163751383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).