(3aR,4R,7R,7aR)-2-(2-methylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C15H15NO3S — CID 98339947

IUPAC(3aR,4R,7R,7aR)-2-(2-methylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCSc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1CC[C@H]2O1
InChIInChI=1S/C15H15NO3S/c1-20-11-5-3-2-4-8(11)16-14(17)12-9-6-7-10(19-9)13(12)15(16)18/h2-5,9-10,12-13H,6-7H2,1H3/t9-,10-,12+,13+/m1/s1
InChIKeyQJEKMUALMBWWTK-AAXDQBDMSA-N
MW289.36 g/mol
LogP2.08
Rot. Bonds2

About (3aR,4R,7R,7aR)-2-(2-methylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4R,7R,7aR)-2-(2-methylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98339947) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is (3aR,4R,7R,7aR)-2-(2-methylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7R,7aR)-2-(2-methylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID98339947
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name(3aR,4R,7R,7aR)-2-(2-methylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCSc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1CC[C@H]2O1
InChIInChI=1S/C15H15NO3S/c1-20-11-5-3-2-4-8(11)16-14(17)12-9-6-7-10(19-9)13(12)15(16)18/h2-5,9-10,12-13H,6-7H2,1H3/t9-,10-,12+,13+/m1/s1
InChIKeyQJEKMUALMBWWTK-AAXDQBDMSA-N
XLogP2.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7R,7aR)-2-(2-methylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7R,7aR)-2-(2-methylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 98339947) is (3aR,4R,7R,7aR)-2-(2-methylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7R,7aR)-2-(2-methylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7R,7aR)-2-(2-methylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is CSc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1CC[C@H]2O1.
What is the InChIKey of (3aR,4R,7R,7aR)-2-(2-methylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is QJEKMUALMBWWTK-AAXDQBDMSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-20-11-5-3-2-4-8(11)16-14(17)12-9-6-7-10(19-9)13(12)15(16)18/h2-5,9-10,12-13H,6-7H2,1H3/t9-,10-,12+,13+/m1/s1.
What are the key properties of (3aR,4R,7R,7aR)-2-(2-methylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,7R,7aR)-2-(2-methylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 289.36 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7R,7aR)-2-(2-methylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98339947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).