S-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] ethanethioate

C12H13NO2S — CID 166512227

IUPACS-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C12H13NO2S/c1-9(14)16-8-12(15)13-6-10-4-2-3-5-11(10)7-13/h2-5H,6-8H2,1H3
InChIKeyQGDWACFNGMCFOK-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.81
Rot. Bonds2

About S-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] ethanethioate

S-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] ethanethioate (PubChem CID 166512227) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is S-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] ethanethioate
PubChem CID166512227
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC NameS-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C12H13NO2S/c1-9(14)16-8-12(15)13-6-10-4-2-3-5-11(10)7-13/h2-5H,6-8H2,1H3
InChIKeyQGDWACFNGMCFOK-UHFFFAOYSA-N
XLogP1.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.81
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

1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 63613926
[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] thiocyanate
CID 121006509
1-(1,3-dihydroisoindol-2-yl)-2-phenylethanone
CID 110472108
1-(1,3-dihydroisoindol-2-yl)-2-(ethylamino)ethanone
CID 62230150
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone
CID 66494888
2-(4-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 62204619
methyl 5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoate
CID 46113477
2-chloro-N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]acetamide
CID 166408853
4-amino-1-(1,3-dihydroisoindol-2-yl)-4-methylpentan-1-one
CID 23091988
2-(2-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 62204617
1-(1,3-dihydroisoindol-2-yl)-2-[(2-methyl-3-phenylprop-2-enyl)amino]ethanone
CID 127265895
2-(4-aminophenoxy)-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 62205697

Frequently Asked Questions

What is the IUPAC name of S-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] ethanethioate (CID 166512227) is S-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)N1Cc2ccccc2C1.
What is the InChIKey of S-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] ethanethioate?
The InChIKey is QGDWACFNGMCFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-9(14)16-8-12(15)13-6-10-4-2-3-5-11(10)7-13/h2-5H,6-8H2,1H3.
What are the key properties of S-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] ethanethioate?
S-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] ethanethioate has a molecular weight of 235.31 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl] ethanethioate is sourced from PubChem (CID 166512227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).