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

C24H23NO3S — CID 23654705

IUPAC1'-(2-phenylethyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
SMILESO=C1C(=O)c2ccccc2C2=C1SCC1(CCN(CCc3ccccc3)CC1)O2
InChIInChI=1S/C24H23NO3S/c26-20-18-8-4-5-9-19(18)22-23(21(20)27)29-16-24(28-22)11-14-25(15-12-24)13-10-17-6-2-1-3-7-17/h1-9H,10-16H2
InChIKeyZHHRCZRFGQJYEC-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.96
Rot. Bonds3

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

1'-(2-phenylethyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione (PubChem CID 23654705) has the molecular formula C24H23NO3S and a molecular weight of 405.52 g/mol. Its IUPAC name is 1'-(2-phenylethyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione.

Molecular Properties

Compound Name1'-(2-phenylethyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
PubChem CID23654705
Molecular FormulaC24H23NO3S
Molecular Weight405.52 g/mol
Exact Mass405.14
IUPAC Name1'-(2-phenylethyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
SMILESO=C1C(=O)c2ccccc2C2=C1SCC1(CCN(CCc3ccccc3)CC1)O2
InChIInChI=1S/C24H23NO3S/c26-20-18-8-4-5-9-19(18)22-23(21(20)27)29-16-24(28-22)11-14-25(15-12-24)13-10-17-6-2-1-3-7-17/h1-9H,10-16H2
InChIKeyZHHRCZRFGQJYEC-UHFFFAOYSA-N
XLogP3.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-(2-phenylethyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The IUPAC name of 1'-(2-phenylethyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione (CID 23654705) is 1'-(2-phenylethyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione.
What is the SMILES notation for 1'-(2-phenylethyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The canonical SMILES for 1'-(2-phenylethyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione is O=C1C(=O)c2ccccc2C2=C1SCC1(CCN(CCc3ccccc3)CC1)O2.
What is the InChIKey of 1'-(2-phenylethyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The InChIKey is ZHHRCZRFGQJYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3S/c26-20-18-8-4-5-9-19(18)22-23(21(20)27)29-16-24(28-22)11-14-25(15-12-24)13-10-17-6-2-1-3-7-17/h1-9H,10-16H2.
What are the key properties of 1'-(2-phenylethyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
1'-(2-phenylethyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione has a molecular weight of 405.52 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-phenylethyl)spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione is sourced from PubChem (CID 23654705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).