9-(2-methylsulfanylacetyl)-2,9-diazaspiro[5.5]undecan-3-one

C12H20N2O2S — CID 98896666

IUPAC9-(2-methylsulfanylacetyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCSCC(=O)N1CCC2(CCC(=O)NC2)CC1
InChIInChI=1S/C12H20N2O2S/c1-17-8-11(16)14-6-4-12(5-7-14)3-2-10(15)13-9-12/h2-9H2,1H3,(H,13,15)
InChIKeyGIAQFPCMGSAMOW-UHFFFAOYSA-N
MW256.37 g/mol
LogP0.87
Rot. Bonds2

About 9-(2-methylsulfanylacetyl)-2,9-diazaspiro[5.5]undecan-3-one

9-(2-methylsulfanylacetyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 98896666) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 9-(2-methylsulfanylacetyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(2-methylsulfanylacetyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID98896666
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name9-(2-methylsulfanylacetyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCSCC(=O)N1CCC2(CCC(=O)NC2)CC1
InChIInChI=1S/C12H20N2O2S/c1-17-8-11(16)14-6-4-12(5-7-14)3-2-10(15)13-9-12/h2-9H2,1H3,(H,13,15)
InChIKeyGIAQFPCMGSAMOW-UHFFFAOYSA-N
XLogP0.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(2-methylsulfanylacetyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(2-methylsulfanylacetyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 98896666) is 9-(2-methylsulfanylacetyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(2-methylsulfanylacetyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(2-methylsulfanylacetyl)-2,9-diazaspiro[5.5]undecan-3-one is CSCC(=O)N1CCC2(CCC(=O)NC2)CC1.
What is the InChIKey of 9-(2-methylsulfanylacetyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is GIAQFPCMGSAMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-17-8-11(16)14-6-4-12(5-7-14)3-2-10(15)13-9-12/h2-9H2,1H3,(H,13,15).
What are the key properties of 9-(2-methylsulfanylacetyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-(2-methylsulfanylacetyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 256.37 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methylsulfanylacetyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 98896666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).