S-(3-oxo-1H-isoindol-2-yl) ethanethioate

C10H9NO2S — CID 139483409

IUPACS-(3-oxo-1H-isoindol-2-yl) ethanethioate
SMILESCC(=O)SN1Cc2ccccc2C1=O
InChIInChI=1S/C10H9NO2S/c1-7(12)14-11-6-8-4-2-3-5-9(8)10(11)13/h2-5H,6H2,1H3
InChIKeySDJDUPPOPDRCPU-UHFFFAOYSA-N
MW207.25 g/mol
LogP1.84
Rot. Bonds1

About S-(3-oxo-1H-isoindol-2-yl) ethanethioate

S-(3-oxo-1H-isoindol-2-yl) ethanethioate (PubChem CID 139483409) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is S-(3-oxo-1H-isoindol-2-yl) ethanethioate.

Molecular Properties

Compound NameS-(3-oxo-1H-isoindol-2-yl) ethanethioate
PubChem CID139483409
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC NameS-(3-oxo-1H-isoindol-2-yl) ethanethioate
SMILESCC(=O)SN1Cc2ccccc2C1=O
InChIInChI=1S/C10H9NO2S/c1-7(12)14-11-6-8-4-2-3-5-9(8)10(11)13/h2-5H,6H2,1H3
InChIKeySDJDUPPOPDRCPU-UHFFFAOYSA-N
XLogP1.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-oxo-1H-isoindol-2-yl)methyl acetate
CID 23274019
3-oxo-1H-isoindole-2-carboxylic acid;hydrochloride
CID 70554924
2-[(1S)-2-oxo-1-phenylpropyl]-3H-isoindol-1-one
CID 118594278
N-methyl-3-oxo-1H-isoindole-2-carboxamide
CID 90890545
2-stannyl-3H-isoindol-1-one
CID 151195244
2-bromo-3H-isoindol-1-one
CID 86611253
2-(3-oxo-1H-isoindol-2-yl)propanoate
CID 4178065
ethane;2-methyl-3H-isoindol-1-one;propane
CID 171626915
2-(4-hydroxy-3-oxobutan-2-yl)-3H-isoindol-1-one
CID 123571476
1-(3-oxo-1H-isoindol-2-yl)cyclopropane-1-carboxylic acid
CID 166000582
2-iodo-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid
CID 87577811
2-prop-1-enyl-3H-isoindol-1-one
CID 172846777

Frequently Asked Questions

What is the IUPAC name of S-(3-oxo-1H-isoindol-2-yl) ethanethioate?
The IUPAC name of S-(3-oxo-1H-isoindol-2-yl) ethanethioate (CID 139483409) is S-(3-oxo-1H-isoindol-2-yl) ethanethioate.
What is the SMILES notation for S-(3-oxo-1H-isoindol-2-yl) ethanethioate?
The canonical SMILES for S-(3-oxo-1H-isoindol-2-yl) ethanethioate is CC(=O)SN1Cc2ccccc2C1=O.
What is the InChIKey of S-(3-oxo-1H-isoindol-2-yl) ethanethioate?
The InChIKey is SDJDUPPOPDRCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-7(12)14-11-6-8-4-2-3-5-9(8)10(11)13/h2-5H,6H2,1H3.
What are the key properties of S-(3-oxo-1H-isoindol-2-yl) ethanethioate?
S-(3-oxo-1H-isoindol-2-yl) ethanethioate has a molecular weight of 207.25 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-oxo-1H-isoindol-2-yl) ethanethioate is sourced from PubChem (CID 139483409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).