2-hexadecylsulfinylisoindole-1,3-dione

C24H37NO3S — CID 86166513

IUPAC2-hexadecylsulfinylisoindole-1,3-dione
SMILESCCCCCCCCCCCCCCCCS(=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-29(28)25-23(26)21-18-15-16-19-22(21)24(25)27/h15-16,18-19H,2-14,17,20H2,1H3
InChIKeyQFEOMYKDTLVNPW-UHFFFAOYSA-N
MW419.63 g/mol
LogP6.43
Rot. Bonds16

About 2-hexadecylsulfinylisoindole-1,3-dione

2-hexadecylsulfinylisoindole-1,3-dione (PubChem CID 86166513) has the molecular formula C24H37NO3S and a molecular weight of 419.63 g/mol. Its IUPAC name is 2-hexadecylsulfinylisoindole-1,3-dione.

Molecular Properties

Compound Name2-hexadecylsulfinylisoindole-1,3-dione
PubChem CID86166513
Molecular FormulaC24H37NO3S
Molecular Weight419.63 g/mol
Exact Mass419.25
IUPAC Name2-hexadecylsulfinylisoindole-1,3-dione
SMILESCCCCCCCCCCCCCCCCS(=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-29(28)25-23(26)21-18-15-16-19-22(21)24(25)27/h15-16,18-19H,2-14,17,20H2,1H3
InChIKeyQFEOMYKDTLVNPW-UHFFFAOYSA-N
XLogP6.43
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.63
LogP ≤ 56.43
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-hexadecylsulfinylisoindole-1,3-dione?
The IUPAC name of 2-hexadecylsulfinylisoindole-1,3-dione (CID 86166513) is 2-hexadecylsulfinylisoindole-1,3-dione.
What is the SMILES notation for 2-hexadecylsulfinylisoindole-1,3-dione?
The canonical SMILES for 2-hexadecylsulfinylisoindole-1,3-dione is CCCCCCCCCCCCCCCCS(=O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-hexadecylsulfinylisoindole-1,3-dione?
The InChIKey is QFEOMYKDTLVNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-29(28)25-23(26)21-18-15-16-19-22(21)24(25)27/h15-16,18-19H,2-14,17,20H2,1H3.
What are the key properties of 2-hexadecylsulfinylisoindole-1,3-dione?
2-hexadecylsulfinylisoindole-1,3-dione has a molecular weight of 419.63 g/mol, XLogP of 6.43, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecylsulfinylisoindole-1,3-dione is sourced from PubChem (CID 86166513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).