S-[1-(2,3-dihydroxypropyl)-5-oxopyrrolidin-3-yl] ethanethioate

C9H15NO4S — CID 168704528

IUPACS-[1-(2,3-dihydroxypropyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(CC(O)CO)C1
InChIInChI=1S/C9H15NO4S/c1-6(12)15-8-2-9(14)10(4-8)3-7(13)5-11/h7-8,11,13H,2-5H2,1H3
InChIKeyJTFICZXJIHWLAA-UHFFFAOYSA-N
MW233.29 g/mol
LogP-0.78
Rot. Bonds4

About S-[1-(2,3-dihydroxypropyl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(2,3-dihydroxypropyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168704528) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is S-[1-(2,3-dihydroxypropyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(2,3-dihydroxypropyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168704528
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC NameS-[1-(2,3-dihydroxypropyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(CC(O)CO)C1
InChIInChI=1S/C9H15NO4S/c1-6(12)15-8-2-9(14)10(4-8)3-7(13)5-11/h7-8,11,13H,2-5H2,1H3
InChIKeyJTFICZXJIHWLAA-UHFFFAOYSA-N
XLogP-0.78
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-hydroxypropanoic acid
CID 168704541
S-[5-oxo-1-(2-sulfanylethyl)pyrrolidin-3-yl] ethanethioate
CID 168706028
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168704254
S-[5-oxo-1-(2-piperidin-1-ylethyl)pyrrolidin-3-yl] ethanethioate
CID 168706004
1-[(2R)-2,3-dihydroxypropyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669465
S-[1-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704276
S-[1-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704820
S-[5-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]pyrrolidin-3-yl] ethanethioate
CID 168706065
S-[5-oxo-1-(3-trimethoxysilylpropyl)pyrrolidin-3-yl] ethanethioate
CID 168705187
S-[(3R)-1-acetyl-5-oxopyrrolidin-3-yl] ethanethioate
CID 11074432
S-[1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705314
S-[1-[(2-bromophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706174

Frequently Asked Questions

What is the IUPAC name of S-[1-(2,3-dihydroxypropyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(2,3-dihydroxypropyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168704528) is S-[1-(2,3-dihydroxypropyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(2,3-dihydroxypropyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(2,3-dihydroxypropyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(CC(O)CO)C1.
What is the InChIKey of S-[1-(2,3-dihydroxypropyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is JTFICZXJIHWLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-6(12)15-8-2-9(14)10(4-8)3-7(13)5-11/h7-8,11,13H,2-5H2,1H3.
What are the key properties of S-[1-(2,3-dihydroxypropyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(2,3-dihydroxypropyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 233.29 g/mol, XLogP of -0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(2,3-dihydroxypropyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168704528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).