2-[[2-(butylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione

C20H21NO2S — CID 139958946

IUPAC2-[[2-(butylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione
SMILESCCCCSCc1ccccc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H21NO2S/c1-2-3-12-24-14-16-9-5-4-8-15(16)13-21-19(22)17-10-6-7-11-18(17)20(21)23/h4-11H,2-3,12-14H2,1H3
InChIKeyCAFYKYIRAPCPLH-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.52
Rot. Bonds7

About 2-[[2-(butylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione

2-[[2-(butylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione (PubChem CID 139958946) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-[[2-(butylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[2-(butylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione
PubChem CID139958946
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name2-[[2-(butylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione
SMILESCCCCSCc1ccccc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H21NO2S/c1-2-3-12-24-14-16-9-5-4-8-15(16)13-21-19(22)17-10-6-7-11-18(17)20(21)23/h4-11H,2-3,12-14H2,1H3
InChIKeyCAFYKYIRAPCPLH-UHFFFAOYSA-N
XLogP4.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(butylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[2-(butylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione (CID 139958946) is 2-[[2-(butylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[2-(butylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[2-(butylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione is CCCCSCc1ccccc1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[[2-(butylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione?
The InChIKey is CAFYKYIRAPCPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-2-3-12-24-14-16-9-5-4-8-15(16)13-21-19(22)17-10-6-7-11-18(17)20(21)23/h4-11H,2-3,12-14H2,1H3.
What are the key properties of 2-[[2-(butylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione?
2-[[2-(butylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione has a molecular weight of 339.46 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(butylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 139958946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).