1-benzyl-7,7-dimethyl-9-thia-2-azaspiro[4.5]decan-3-one

C17H23NOS — CID 79946327

IUPAC1-benzyl-7,7-dimethyl-9-thia-2-azaspiro[4.5]decan-3-one
SMILESCC1(C)CSCC2(CC(=O)NC2Cc2ccccc2)C1
InChIInChI=1S/C17H23NOS/c1-16(2)10-17(12-20-11-16)9-15(19)18-14(17)8-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3,(H,18,19)
InChIKeyJIXWRGSEZPCSNB-UHFFFAOYSA-N
MW289.44 g/mol
LogP3.27
Rot. Bonds2

About 1-benzyl-7,7-dimethyl-9-thia-2-azaspiro[4.5]decan-3-one

1-benzyl-7,7-dimethyl-9-thia-2-azaspiro[4.5]decan-3-one (PubChem CID 79946327) has the molecular formula C17H23NOS and a molecular weight of 289.44 g/mol. Its IUPAC name is 1-benzyl-7,7-dimethyl-9-thia-2-azaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name1-benzyl-7,7-dimethyl-9-thia-2-azaspiro[4.5]decan-3-one
PubChem CID79946327
Molecular FormulaC17H23NOS
Molecular Weight289.44 g/mol
Exact Mass289.15
IUPAC Name1-benzyl-7,7-dimethyl-9-thia-2-azaspiro[4.5]decan-3-one
SMILESCC1(C)CSCC2(CC(=O)NC2Cc2ccccc2)C1
InChIInChI=1S/C17H23NOS/c1-16(2)10-17(12-20-11-16)9-15(19)18-14(17)8-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3,(H,18,19)
InChIKeyJIXWRGSEZPCSNB-UHFFFAOYSA-N
XLogP3.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-7-thia-2-azaspiro[4.4]nonan-3-one
CID 66103043
5-benzyl-2-ethoxy-6-azaspiro[3.4]octan-7-one
CID 106824684
1-benzyl-7-methoxy-2-azaspiro[4.5]decan-3-one
CID 106874746
5-benzyl-4-methyl-4-thiophen-2-ylpyrrolidin-2-one
CID 66103946
1-benzyl-6-ethyl-2-azaspiro[4.5]decan-3-one
CID 66105478
1-benzyl-9-methylsulfonyl-2-azaspiro[4.4]nonan-3-one
CID 66104167
5-ethyl-4-methyl-4-(2-phenylethyl)pyrrolidin-2-one
CID 66108510
9-benzyl-7-azaspiro[3.5]nonane-6,8-dione
CID 79317706
9-benzyl-2-methyl-7-azaspiro[3.5]nonane-6,8-dione
CID 103565591
(5R)-4-benzyl-5-methylpyrrolidin-2-one
CID 154981425
6-benzyl-3,3-dimethylpiperazin-2-one
CID 91187776
5-ethyl-4-[(3-fluorophenyl)methyl]-4-methylpyrrolidin-2-one
CID 114834972

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7,7-dimethyl-9-thia-2-azaspiro[4.5]decan-3-one?
The IUPAC name of 1-benzyl-7,7-dimethyl-9-thia-2-azaspiro[4.5]decan-3-one (CID 79946327) is 1-benzyl-7,7-dimethyl-9-thia-2-azaspiro[4.5]decan-3-one.
What is the SMILES notation for 1-benzyl-7,7-dimethyl-9-thia-2-azaspiro[4.5]decan-3-one?
The canonical SMILES for 1-benzyl-7,7-dimethyl-9-thia-2-azaspiro[4.5]decan-3-one is CC1(C)CSCC2(CC(=O)NC2Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-7,7-dimethyl-9-thia-2-azaspiro[4.5]decan-3-one?
The InChIKey is JIXWRGSEZPCSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS/c1-16(2)10-17(12-20-11-16)9-15(19)18-14(17)8-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3,(H,18,19).
What are the key properties of 1-benzyl-7,7-dimethyl-9-thia-2-azaspiro[4.5]decan-3-one?
1-benzyl-7,7-dimethyl-9-thia-2-azaspiro[4.5]decan-3-one has a molecular weight of 289.44 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7,7-dimethyl-9-thia-2-azaspiro[4.5]decan-3-one is sourced from PubChem (CID 79946327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).