S-[[5-oxo-1-(4-prop-2-ynoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate

C16H17NO3S — CID 168666189

IUPACS-[[5-oxo-1-(4-prop-2-ynoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate
SMILESC#CCOc1ccc(N2CC(CSC(C)=O)CC2=O)cc1
InChIInChI=1S/C16H17NO3S/c1-3-8-20-15-6-4-14(5-7-15)17-10-13(9-16(17)19)11-21-12(2)18/h1,4-7,13H,8-11H2,2H3
InChIKeyHADWRWMRAZTTEG-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.33
Rot. Bonds5

About S-[[5-oxo-1-(4-prop-2-ynoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate

S-[[5-oxo-1-(4-prop-2-ynoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168666189) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is S-[[5-oxo-1-(4-prop-2-ynoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[5-oxo-1-(4-prop-2-ynoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168666189
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC NameS-[[5-oxo-1-(4-prop-2-ynoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate
SMILESC#CCOc1ccc(N2CC(CSC(C)=O)CC2=O)cc1
InChIInChI=1S/C16H17NO3S/c1-3-8-20-15-6-4-14(5-7-15)17-10-13(9-16(17)19)11-21-12(2)18/h1,4-7,13H,8-11H2,2H3
InChIKeyHADWRWMRAZTTEG-UHFFFAOYSA-N
XLogP2.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[[1-[4-(2-hydroxyethoxy)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668263
S-[[5-oxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168666450
S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667124
S-[[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168668268
S-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668249
4-(azidomethyl)-1-(4-prop-2-ynoxyphenyl)pyrrolidin-2-one
CID 168655792
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168666701
4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzenesulfonic acid
CID 168668269
propan-2-yl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168666331
S-[[1-(6-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668273
S-[[5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168668762
S-[[1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666968

Frequently Asked Questions

What is the IUPAC name of S-[[5-oxo-1-(4-prop-2-ynoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[5-oxo-1-(4-prop-2-ynoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate (CID 168666189) is S-[[5-oxo-1-(4-prop-2-ynoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[5-oxo-1-(4-prop-2-ynoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[5-oxo-1-(4-prop-2-ynoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate is C#CCOc1ccc(N2CC(CSC(C)=O)CC2=O)cc1.
What is the InChIKey of S-[[5-oxo-1-(4-prop-2-ynoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is HADWRWMRAZTTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-3-8-20-15-6-4-14(5-7-15)17-10-13(9-16(17)19)11-21-12(2)18/h1,4-7,13H,8-11H2,2H3.
What are the key properties of S-[[5-oxo-1-(4-prop-2-ynoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate?
S-[[5-oxo-1-(4-prop-2-ynoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 303.38 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[5-oxo-1-(4-prop-2-ynoxyphenyl)pyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168666189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).