1-(2-methylpropyl)-8-thia-2-azaspiro[4.5]decan-3-one

C12H21NOS — CID 66109395

IUPAC1-(2-methylpropyl)-8-thia-2-azaspiro[4.5]decan-3-one
SMILESCC(C)CC1NC(=O)CC12CCSCC2
InChIInChI=1S/C12H21NOS/c1-9(2)7-10-12(8-11(14)13-10)3-5-15-6-4-12/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyLOZUOSXZUZREDX-UHFFFAOYSA-N
MW227.37 g/mol
LogP2.43
Rot. Bonds2

About 1-(2-methylpropyl)-8-thia-2-azaspiro[4.5]decan-3-one

1-(2-methylpropyl)-8-thia-2-azaspiro[4.5]decan-3-one (PubChem CID 66109395) has the molecular formula C12H21NOS and a molecular weight of 227.37 g/mol. Its IUPAC name is 1-(2-methylpropyl)-8-thia-2-azaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name1-(2-methylpropyl)-8-thia-2-azaspiro[4.5]decan-3-one
PubChem CID66109395
Molecular FormulaC12H21NOS
Molecular Weight227.37 g/mol
Exact Mass227.13
IUPAC Name1-(2-methylpropyl)-8-thia-2-azaspiro[4.5]decan-3-one
SMILESCC(C)CC1NC(=O)CC12CCSCC2
InChIInChI=1S/C12H21NOS/c1-9(2)7-10-12(8-11(14)13-10)3-5-15-6-4-12/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyLOZUOSXZUZREDX-UHFFFAOYSA-N
XLogP2.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-8-thia-2-azaspiro[4.5]decan-3-one?
The IUPAC name of 1-(2-methylpropyl)-8-thia-2-azaspiro[4.5]decan-3-one (CID 66109395) is 1-(2-methylpropyl)-8-thia-2-azaspiro[4.5]decan-3-one.
What is the SMILES notation for 1-(2-methylpropyl)-8-thia-2-azaspiro[4.5]decan-3-one?
The canonical SMILES for 1-(2-methylpropyl)-8-thia-2-azaspiro[4.5]decan-3-one is CC(C)CC1NC(=O)CC12CCSCC2.
What is the InChIKey of 1-(2-methylpropyl)-8-thia-2-azaspiro[4.5]decan-3-one?
The InChIKey is LOZUOSXZUZREDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS/c1-9(2)7-10-12(8-11(14)13-10)3-5-15-6-4-12/h9-10H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 1-(2-methylpropyl)-8-thia-2-azaspiro[4.5]decan-3-one?
1-(2-methylpropyl)-8-thia-2-azaspiro[4.5]decan-3-one has a molecular weight of 227.37 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-8-thia-2-azaspiro[4.5]decan-3-one is sourced from PubChem (CID 66109395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).