2-(2-sulfanylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C14H13NO2S — CID 59164668

IUPAC2-(2-sulfanylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1c1ccccc1S
InChIInChI=1S/C14H13NO2S/c16-13-9-5-1-2-6-10(9)14(17)15(13)11-7-3-4-8-12(11)18/h1-4,7-10,18H,5-6H2
InChIKeyYBECMNJVIMVMOJ-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.43
Rot. Bonds1

About 2-(2-sulfanylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(2-sulfanylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 59164668) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-(2-sulfanylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-sulfanylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID59164668
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name2-(2-sulfanylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1c1ccccc1S
InChIInChI=1S/C14H13NO2S/c16-13-9-5-1-2-6-10(9)14(17)15(13)11-7-3-4-8-12(11)18/h1-4,7-10,18H,5-6H2
InChIKeyYBECMNJVIMVMOJ-UHFFFAOYSA-N
XLogP2.43
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(2-sulfanylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(2-sulfanylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 59164668) is 2-(2-sulfanylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(2-sulfanylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(2-sulfanylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1c1ccccc1S.
What is the InChIKey of 2-(2-sulfanylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is YBECMNJVIMVMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c16-13-9-5-1-2-6-10(9)14(17)15(13)11-7-3-4-8-12(11)18/h1-4,7-10,18H,5-6H2.
What are the key properties of 2-(2-sulfanylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(2-sulfanylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 259.33 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfanylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 59164668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).