1'-(3-phenoxypropyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione

C25H25NO4S — CID 23654871

IUPAC1'-(3-phenoxypropyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
SMILESO=C1C(=O)c2ccccc2C2=C1SCC1(CCN(CCCOc3ccccc3)CC1)O2
InChIInChI=1S/C25H25NO4S/c27-21-19-9-4-5-10-20(19)23-24(22(21)28)31-17-25(30-23)11-14-26(15-12-25)13-6-16-29-18-7-2-1-3-8-18/h1-5,7-10H,6,11-17H2
InChIKeyPNCOFXPCFJYVDN-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.19
Rot. Bonds5

About 1'-(3-phenoxypropyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione

1'-(3-phenoxypropyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione (PubChem CID 23654871) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is 1'-(3-phenoxypropyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione.

Molecular Properties

Compound Name1'-(3-phenoxypropyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
PubChem CID23654871
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Name1'-(3-phenoxypropyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
SMILESO=C1C(=O)c2ccccc2C2=C1SCC1(CCN(CCCOc3ccccc3)CC1)O2
InChIInChI=1S/C25H25NO4S/c27-21-19-9-4-5-10-20(19)23-24(22(21)28)31-17-25(30-23)11-14-26(15-12-25)13-6-16-29-18-7-2-1-3-8-18/h1-5,7-10H,6,11-17H2
InChIKeyPNCOFXPCFJYVDN-UHFFFAOYSA-N
XLogP4.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-(3-phenoxypropyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The IUPAC name of 1'-(3-phenoxypropyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione (CID 23654871) is 1'-(3-phenoxypropyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione.
What is the SMILES notation for 1'-(3-phenoxypropyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The canonical SMILES for 1'-(3-phenoxypropyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione is O=C1C(=O)c2ccccc2C2=C1SCC1(CCN(CCCOc3ccccc3)CC1)O2.
What is the InChIKey of 1'-(3-phenoxypropyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The InChIKey is PNCOFXPCFJYVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4S/c27-21-19-9-4-5-10-20(19)23-24(22(21)28)31-17-25(30-23)11-14-26(15-12-25)13-6-16-29-18-7-2-1-3-8-18/h1-5,7-10H,6,11-17H2.
What are the key properties of 1'-(3-phenoxypropyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
1'-(3-phenoxypropyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione has a molecular weight of 435.55 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-phenoxypropyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione is sourced from PubChem (CID 23654871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).