2-[(1R)-1-phenylsulfanylethoxy]isoindole-1,3-dione

C16H13NO3S — CID 902338

IUPAC2-[(1R)-1-phenylsulfanylethoxy]isoindole-1,3-dione
SMILESC[C@H](ON1C(=O)c2ccccc2C1=O)Sc1ccccc1
InChIInChI=1S/C16H13NO3S/c1-11(21-12-7-3-2-4-8-12)20-17-15(18)13-9-5-6-10-14(13)16(17)19/h2-11H,1H3/t11-/m1/s1
InChIKeyHVYIJFVPMNBTSK-LLVKDONJSA-N
MW299.35 g/mol
LogP3.35
Rot. Bonds4

About 2-[(1R)-1-phenylsulfanylethoxy]isoindole-1,3-dione

2-[(1R)-1-phenylsulfanylethoxy]isoindole-1,3-dione (PubChem CID 902338) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[(1R)-1-phenylsulfanylethoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1R)-1-phenylsulfanylethoxy]isoindole-1,3-dione
PubChem CID902338
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name2-[(1R)-1-phenylsulfanylethoxy]isoindole-1,3-dione
SMILESC[C@H](ON1C(=O)c2ccccc2C1=O)Sc1ccccc1
InChIInChI=1S/C16H13NO3S/c1-11(21-12-7-3-2-4-8-12)20-17-15(18)13-9-5-6-10-14(13)16(17)19/h2-11H,1H3/t11-/m1/s1
InChIKeyHVYIJFVPMNBTSK-LLVKDONJSA-N
XLogP3.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-phenylsulfanylethoxy]isoindole-1,3-dione?
The IUPAC name of 2-[(1R)-1-phenylsulfanylethoxy]isoindole-1,3-dione (CID 902338) is 2-[(1R)-1-phenylsulfanylethoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1R)-1-phenylsulfanylethoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[(1R)-1-phenylsulfanylethoxy]isoindole-1,3-dione is C[C@H](ON1C(=O)c2ccccc2C1=O)Sc1ccccc1.
What is the InChIKey of 2-[(1R)-1-phenylsulfanylethoxy]isoindole-1,3-dione?
The InChIKey is HVYIJFVPMNBTSK-LLVKDONJSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-11(21-12-7-3-2-4-8-12)20-17-15(18)13-9-5-6-10-14(13)16(17)19/h2-11H,1H3/t11-/m1/s1.
What are the key properties of 2-[(1R)-1-phenylsulfanylethoxy]isoindole-1,3-dione?
2-[(1R)-1-phenylsulfanylethoxy]isoindole-1,3-dione has a molecular weight of 299.35 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-phenylsulfanylethoxy]isoindole-1,3-dione is sourced from PubChem (CID 902338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).