1'-sulfanylspiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one

C13H16N2OS — CID 143228067

IUPAC1'-sulfanylspiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one
SMILESO=C1NCC2(CCN(S)CC2)c2ccccc21
InChIInChI=1S/C13H16N2OS/c16-12-10-3-1-2-4-11(10)13(9-14-12)5-7-15(17)8-6-13/h1-4,17H,5-9H2,(H,14,16)
InChIKeyOXCCTXXXNUYOGT-UHFFFAOYSA-N
MW248.35 g/mol
LogP1.61
Rot. Bonds

About 1'-sulfanylspiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one

1'-sulfanylspiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one (PubChem CID 143228067) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 1'-sulfanylspiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-sulfanylspiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one
PubChem CID143228067
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name1'-sulfanylspiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one
SMILESO=C1NCC2(CCN(S)CC2)c2ccccc21
InChIInChI=1S/C13H16N2OS/c16-12-10-3-1-2-4-11(10)13(9-14-12)5-7-15(17)8-6-13/h1-4,17H,5-9H2,(H,14,16)
InChIKeyOXCCTXXXNUYOGT-UHFFFAOYSA-N
XLogP1.61
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-sulfanylspiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one?
The IUPAC name of 1'-sulfanylspiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one (CID 143228067) is 1'-sulfanylspiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one.
What is the SMILES notation for 1'-sulfanylspiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one?
The canonical SMILES for 1'-sulfanylspiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one is O=C1NCC2(CCN(S)CC2)c2ccccc21.
What is the InChIKey of 1'-sulfanylspiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one?
The InChIKey is OXCCTXXXNUYOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c16-12-10-3-1-2-4-11(10)13(9-14-12)5-7-15(17)8-6-13/h1-4,17H,5-9H2,(H,14,16).
What are the key properties of 1'-sulfanylspiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one?
1'-sulfanylspiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one has a molecular weight of 248.35 g/mol, XLogP of 1.61, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-sulfanylspiro[2,3-dihydroisoquinoline-4,4'-piperidine]-1-one is sourced from PubChem (CID 143228067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).