7,9-bis(butylsulfanyl)-5H-benzo[b][1,4]benzoxazepin-6-one

C21H25NO2S2 — CID 5297222

IUPAC7,9-bis(butylsulfanyl)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCCCCSc1cc2c(c(SCCCC)c1)C(=O)Nc1ccccc1O2
InChIInChI=1S/C21H25NO2S2/c1-3-5-11-25-15-13-18-20(19(14-15)26-12-6-4-2)21(23)22-16-9-7-8-10-17(16)24-18/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,22,23)
InChIKeyQSBUPKKSWSEIGQ-UHFFFAOYSA-N
MW387.57 g/mol
LogP6.83
Rot. Bonds8

About 7,9-bis(butylsulfanyl)-5H-benzo[b][1,4]benzoxazepin-6-one

7,9-bis(butylsulfanyl)-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 5297222) has the molecular formula C21H25NO2S2 and a molecular weight of 387.57 g/mol. Its IUPAC name is 7,9-bis(butylsulfanyl)-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name7,9-bis(butylsulfanyl)-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID5297222
Molecular FormulaC21H25NO2S2
Molecular Weight387.57 g/mol
Exact Mass387.13
IUPAC Name7,9-bis(butylsulfanyl)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCCCCSc1cc2c(c(SCCCC)c1)C(=O)Nc1ccccc1O2
InChIInChI=1S/C21H25NO2S2/c1-3-5-11-25-15-13-18-20(19(14-15)26-12-6-4-2)21(23)22-16-9-7-8-10-17(16)24-18/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,22,23)
InChIKeyQSBUPKKSWSEIGQ-UHFFFAOYSA-N
XLogP6.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.57
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,9-bis(butylsulfanyl)-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 7,9-bis(butylsulfanyl)-5H-benzo[b][1,4]benzoxazepin-6-one (CID 5297222) is 7,9-bis(butylsulfanyl)-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 7,9-bis(butylsulfanyl)-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 7,9-bis(butylsulfanyl)-5H-benzo[b][1,4]benzoxazepin-6-one is CCCCSc1cc2c(c(SCCCC)c1)C(=O)Nc1ccccc1O2.
What is the InChIKey of 7,9-bis(butylsulfanyl)-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is QSBUPKKSWSEIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S2/c1-3-5-11-25-15-13-18-20(19(14-15)26-12-6-4-2)21(23)22-16-9-7-8-10-17(16)24-18/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,22,23).
What are the key properties of 7,9-bis(butylsulfanyl)-5H-benzo[b][1,4]benzoxazepin-6-one?
7,9-bis(butylsulfanyl)-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 387.57 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-bis(butylsulfanyl)-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 5297222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).