3-(4-Bromobutyl)-1-thia-3-azaspiro[5.4]decan-4-one

HCID 21706600

Notes Reactions

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Basic information

Standard SMILES: O=C1CC2(CCCC2)SCN1CCCCBr
InChIKey: IFFNUDUTCWTEGV-UHFFFAOYSA-N
Molecular formula: C12H20BrNOS
Average molar mass: 306.26 g/mol

Names & identifiers

Preferred name: 3-(4-Bromobutyl)-1-thia-3-azaspiro[5.4]decan-4-one
IUPAC: 8-(4-bromobutyl)-6-thia-8-azaspiro[4.5]decan-9-one

Names & synonyms

SCHEMBL7979414IFFNUDUTCWTEGV-UHFFFAOYSA-N3-(4-Bromobutyl)-1-thia-3-azaspiro[5.4]decan-4-one

Database identifiers

PubChem CID: 21706600

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 45.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 253

Related reactions

8 records

New reaction record

HRID 317732As productTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 484143As productuspto-grants-1993_07

HRID 846432As productuspto-grants-1992_08

HRID 945652As productValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1491920As productuspto-grants-1994_12

HRID 2107475As productuspto-grants-1990_06

HRID 2248221As productuspto-grants-1991_08

HRID 2392795As productuspto-grants-1998_09

Compound notes

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