Spiro[naphtho[1,2-b][1,4]oxathiine-2,4'-piperidine]-5,6-dione

HCID 57661820CAS 959701-71-4

Substructure search Find similar structures

Basic information

Standard SMILES: O=C1C(=O)c2ccccc2C2=C1SCC1(CCNCC1)O2
InChIKey: YMDNWZWMBUIFIR-UHFFFAOYSA-N
Molecular formula: C16H15NO3S
Average molar mass: 301.4 g/mol
Monoisotopic mass: 301.07726434

Names & identifiers

Preferred name: Spiro[naphtho[1,2-b][1,4]oxathiine-2,4'-piperidine]-5,6-dione
IUPAC: spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione

Names & synonyms

SCHEMBL2525429YMDNWZWMBUIFIR-UHFFFAOYSA-NDTXSID401171060spiro[naphtho[1,2-b][1,4]oxathiine-2,4'-piperidine]-5,6-dione959701-71-43H-Spiro[naphtho[1,2-b][1,4]oxathiine-2,4'-piperidine]-5,6-dioneSpiro[naphtho[1,2-b]-1,4-oxathiin-2(3H),4a(2)-piperidine]-5,6-dione

Database identifiers

CAS: 959701-71-4
PubChem CID: 57661820
DTXSID: DTXSID401171060

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 80.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 21
Formal charge: 0
Complexity: 522

Related reactions

137 records

New reaction record

HRID 141196As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 153453As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 161144As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 168143As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 187670As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 194221As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 209865As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 286173As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

Linked notes

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