S-(1-dibenzofuran-3-yl-5-oxopyrrolidin-3-yl) ethanethioate

C18H15NO3S — CID 168706626

IUPACS-(1-dibenzofuran-3-yl-5-oxopyrrolidin-3-yl) ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc3c(c2)oc2ccccc23)C1
InChIInChI=1S/C18H15NO3S/c1-11(20)23-13-9-18(21)19(10-13)12-6-7-15-14-4-2-3-5-16(14)22-17(15)8-12/h2-8,13H,9-10H2,1H3
InChIKeyHAUWSRMUSDFQMW-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.97
Rot. Bonds2

About S-(1-dibenzofuran-3-yl-5-oxopyrrolidin-3-yl) ethanethioate

S-(1-dibenzofuran-3-yl-5-oxopyrrolidin-3-yl) ethanethioate (PubChem CID 168706626) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is S-(1-dibenzofuran-3-yl-5-oxopyrrolidin-3-yl) ethanethioate.

Molecular Properties

Compound NameS-(1-dibenzofuran-3-yl-5-oxopyrrolidin-3-yl) ethanethioate
PubChem CID168706626
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC NameS-(1-dibenzofuran-3-yl-5-oxopyrrolidin-3-yl) ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc3c(c2)oc2ccccc23)C1
InChIInChI=1S/C18H15NO3S/c1-11(20)23-13-9-18(21)19(10-13)12-6-7-15-14-4-2-3-5-16(14)22-17(15)8-12/h2-8,13H,9-10H2,1H3
InChIKeyHAUWSRMUSDFQMW-UHFFFAOYSA-N
XLogP3.97
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-dibenzofuran-3-yl-5-oxopyrrolidine-3-carboxylic acid
CID 94077339
S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706542
S-[1-(3-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705579
S-[5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707093
S-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707092
S-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168706673
S-[1-(3-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706578
S-[1-(2,3-dihydro-1-benzofuran-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706616
S-[1-(3-acetamido-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704795
S-[1-[4-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705492
S-[5-oxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168704752
S-[1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706574

Frequently Asked Questions

What is the IUPAC name of S-(1-dibenzofuran-3-yl-5-oxopyrrolidin-3-yl) ethanethioate?
The IUPAC name of S-(1-dibenzofuran-3-yl-5-oxopyrrolidin-3-yl) ethanethioate (CID 168706626) is S-(1-dibenzofuran-3-yl-5-oxopyrrolidin-3-yl) ethanethioate.
What is the SMILES notation for S-(1-dibenzofuran-3-yl-5-oxopyrrolidin-3-yl) ethanethioate?
The canonical SMILES for S-(1-dibenzofuran-3-yl-5-oxopyrrolidin-3-yl) ethanethioate is CC(=O)SC1CC(=O)N(c2ccc3c(c2)oc2ccccc23)C1.
What is the InChIKey of S-(1-dibenzofuran-3-yl-5-oxopyrrolidin-3-yl) ethanethioate?
The InChIKey is HAUWSRMUSDFQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-11(20)23-13-9-18(21)19(10-13)12-6-7-15-14-4-2-3-5-16(14)22-17(15)8-12/h2-8,13H,9-10H2,1H3.
What are the key properties of S-(1-dibenzofuran-3-yl-5-oxopyrrolidin-3-yl) ethanethioate?
S-(1-dibenzofuran-3-yl-5-oxopyrrolidin-3-yl) ethanethioate has a molecular weight of 325.39 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-dibenzofuran-3-yl-5-oxopyrrolidin-3-yl) ethanethioate is sourced from PubChem (CID 168706626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).