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

C14H15NO3S — CID 168706616

IUPACS-[1-(2,3-dihydro-1-benzofuran-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc3c(c2)CCO3)C1
InChIInChI=1S/C14H15NO3S/c1-9(16)19-12-7-14(17)15(8-12)11-2-3-13-10(6-11)4-5-18-13/h2-3,6,12H,4-5,7-8H2,1H3
InChIKeyNOQUUHJJMYNPJW-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.01
Rot. Bonds2

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

S-[1-(2,3-dihydro-1-benzofuran-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168706616) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is S-[1-(2,3-dihydro-1-benzofuran-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(2,3-dihydro-1-benzofuran-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168706616
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC NameS-[1-(2,3-dihydro-1-benzofuran-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc3c(c2)CCO3)C1
InChIInChI=1S/C14H15NO3S/c1-9(16)19-12-7-14(17)15(8-12)11-2-3-13-10(6-11)4-5-18-13/h2-3,6,12H,4-5,7-8H2,1H3
InChIKeyNOQUUHJJMYNPJW-UHFFFAOYSA-N
XLogP2.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.01
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

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-[1-(3-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706578
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-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168706673
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-[1-(3-bromo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705268
S-(1-dibenzofuran-3-yl-5-oxopyrrolidin-3-yl) ethanethioate
CID 168706626
methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-bromobenzoate
CID 168705088
S-[5-oxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168704752

Frequently Asked Questions

What is the IUPAC name of S-[1-(2,3-dihydro-1-benzofuran-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(2,3-dihydro-1-benzofuran-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168706616) is S-[1-(2,3-dihydro-1-benzofuran-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(2,3-dihydro-1-benzofuran-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(2,3-dihydro-1-benzofuran-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2ccc3c(c2)CCO3)C1.
What is the InChIKey of S-[1-(2,3-dihydro-1-benzofuran-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is NOQUUHJJMYNPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-9(16)19-12-7-14(17)15(8-12)11-2-3-13-10(6-11)4-5-18-13/h2-3,6,12H,4-5,7-8H2,1H3.
What are the key properties of S-[1-(2,3-dihydro-1-benzofuran-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(2,3-dihydro-1-benzofuran-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 277.34 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(2,3-dihydro-1-benzofuran-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168706616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).