S-[1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate

C15H19NO2S — CID 168704324

IUPACS-[1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(C(C)c2ccccc2C)C1
InChIInChI=1S/C15H19NO2S/c1-10-6-4-5-7-14(10)11(2)16-9-13(8-15(16)18)19-12(3)17/h4-7,11,13H,8-9H2,1-3H3
InChIKeyIDVPNRATEMCRHN-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.94
Rot. Bonds3

About S-[1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168704324) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is S-[1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168704324
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC NameS-[1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(C(C)c2ccccc2C)C1
InChIInChI=1S/C15H19NO2S/c1-10-6-4-5-7-14(10)11(2)16-9-13(8-15(16)18)19-12(3)17/h4-7,11,13H,8-9H2,1-3H3
InChIKeyIDVPNRATEMCRHN-UHFFFAOYSA-N
XLogP2.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[5-oxo-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl] ethanethioate
CID 168704432
S-[[1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665917
S-[1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704315
S-[1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704309
S-[5-oxo-1-(1-phenylpropyl)pyrrolidin-3-yl] ethanethioate
CID 168704367
1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168710901
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
CID 168704266
S-[1-(1-cyclohexylethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704281
S-(1-octan-2-yl-5-oxopyrrolidin-3-yl) ethanethioate
CID 168704381
S-[[1-[(1S)-1-naphthalen-1-ylethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666024
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-(2-methylphenyl)acetic acid
CID 168666029
S-[1-(2-methylnaphthalen-1-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705590

Frequently Asked Questions

What is the IUPAC name of S-[1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate (CID 168704324) is S-[1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(C(C)c2ccccc2C)C1.
What is the InChIKey of S-[1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is IDVPNRATEMCRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-10-6-4-5-7-14(10)11(2)16-9-13(8-15(16)18)19-12(3)17/h4-7,11,13H,8-9H2,1-3H3.
What are the key properties of S-[1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 277.39 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168704324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).