2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butyl]isoindole-1,3-dione

C21H21NO4S — CID 39965278

IUPAC2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H21NO4S/c23-20-16-6-1-2-7-17(16)21(24)22(20)10-3-4-13-27-15-8-9-18-19(14-15)26-12-5-11-25-18/h1-2,6-9,14H,3-5,10-13H2
InChIKeyKJQZAMCPTRQXMT-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.02
Rot. Bonds6

About 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butyl]isoindole-1,3-dione

2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butyl]isoindole-1,3-dione (PubChem CID 39965278) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butyl]isoindole-1,3-dione
PubChem CID39965278
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H21NO4S/c23-20-16-6-1-2-7-17(16)21(24)22(20)10-3-4-13-27-15-8-9-18-19(14-15)26-12-5-11-25-18/h1-2,6-9,14H,3-5,10-13H2
InChIKeyKJQZAMCPTRQXMT-UHFFFAOYSA-N
XLogP4.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butyl]isoindole-1,3-dione (CID 39965278) is 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCSc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butyl]isoindole-1,3-dione?
The InChIKey is KJQZAMCPTRQXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c23-20-16-6-1-2-7-17(16)21(24)22(20)10-3-4-13-27-15-8-9-18-19(14-15)26-12-5-11-25-18/h1-2,6-9,14H,3-5,10-13H2.
What are the key properties of 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butyl]isoindole-1,3-dione?
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butyl]isoindole-1,3-dione has a molecular weight of 383.47 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butyl]isoindole-1,3-dione is sourced from PubChem (CID 39965278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).