8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one

C17H22N2O2S — CID 50980812

IUPAC8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCc1ccccc1SCC(=O)N1CCC2(CC1)CNC(=O)C2
InChIInChI=1S/C17H22N2O2S/c1-13-4-2-3-5-14(13)22-11-16(21)19-8-6-17(7-9-19)10-15(20)18-12-17/h2-5H,6-12H2,1H3,(H,18,20)
InChIKeyBFGGWFGWMKYROI-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.22
Rot. Bonds3

About 8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one

8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 50980812) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one
PubChem CID50980812
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCc1ccccc1SCC(=O)N1CCC2(CC1)CNC(=O)C2
InChIInChI=1S/C17H22N2O2S/c1-13-4-2-3-5-14(13)22-11-16(21)19-8-6-17(7-9-19)10-15(20)18-12-17/h2-5H,6-12H2,1H3,(H,18,20)
InChIKeyBFGGWFGWMKYROI-UHFFFAOYSA-N
XLogP2.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one (CID 50980812) is 8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one is Cc1ccccc1SCC(=O)N1CCC2(CC1)CNC(=O)C2.
What is the InChIKey of 8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is BFGGWFGWMKYROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-13-4-2-3-5-14(13)22-11-16(21)19-8-6-17(7-9-19)10-15(20)18-12-17/h2-5H,6-12H2,1H3,(H,18,20).
What are the key properties of 8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one?
8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 318.44 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 50980812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).