2-(sulfanylmethyl)isoindole-1,3-dione

C9H7NO2S — CID 10987117

IUPAC2-(sulfanylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CS
InChIInChI=1S/C9H7NO2S/c11-8-6-3-1-2-4-7(6)9(12)10(8)5-13/h1-4,13H,5H2
InChIKeyKOITVPOIFJTHPW-UHFFFAOYSA-N
MW193.23 g/mol
LogP1.17
Rot. Bonds1

About 2-(sulfanylmethyl)isoindole-1,3-dione

2-(sulfanylmethyl)isoindole-1,3-dione (PubChem CID 10987117) has the molecular formula C9H7NO2S and a molecular weight of 193.23 g/mol. Its IUPAC name is 2-(sulfanylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(sulfanylmethyl)isoindole-1,3-dione
PubChem CID10987117
Molecular FormulaC9H7NO2S
Molecular Weight193.23 g/mol
Exact Mass193.02
IUPAC Name2-(sulfanylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CS
InChIInChI=1S/C9H7NO2S/c11-8-6-3-1-2-4-7(6)9(12)10(8)5-13/h1-4,13H,5H2
InChIKeyKOITVPOIFJTHPW-UHFFFAOYSA-N
XLogP1.17
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(sulfanylmethyl)isoindole-1,3-dione?
The IUPAC name of 2-(sulfanylmethyl)isoindole-1,3-dione (CID 10987117) is 2-(sulfanylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(sulfanylmethyl)isoindole-1,3-dione?
The canonical SMILES for 2-(sulfanylmethyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CS.
What is the InChIKey of 2-(sulfanylmethyl)isoindole-1,3-dione?
The InChIKey is KOITVPOIFJTHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S/c11-8-6-3-1-2-4-7(6)9(12)10(8)5-13/h1-4,13H,5H2.
What are the key properties of 2-(sulfanylmethyl)isoindole-1,3-dione?
2-(sulfanylmethyl)isoindole-1,3-dione has a molecular weight of 193.23 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(sulfanylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 10987117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).