methyl-(8-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-4-yl)borinic acid

C9H17BN2O2S — CID 23574959

IUPACmethyl-(8-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-4-yl)borinic acid
SMILESCB(O)N1C(=O)CSC12CCN(C)CC2
InChIInChI=1S/C9H17BN2O2S/c1-10(14)12-8(13)7-15-9(12)3-5-11(2)6-4-9/h14H,3-7H2,1-2H3
InChIKeyWFXBAGRRGFTJCG-UHFFFAOYSA-N
MW228.13 g/mol
LogP0.09
Rot. Bonds1

About methyl-(8-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-4-yl)borinic acid

methyl-(8-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-4-yl)borinic acid (PubChem CID 23574959) has the molecular formula C9H17BN2O2S and a molecular weight of 228.13 g/mol. Its IUPAC name is methyl-(8-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-4-yl)borinic acid.

Molecular Properties

Compound Namemethyl-(8-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-4-yl)borinic acid
PubChem CID23574959
Molecular FormulaC9H17BN2O2S
Molecular Weight228.13 g/mol
Exact Mass228.11
IUPAC Namemethyl-(8-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-4-yl)borinic acid
SMILESCB(O)N1C(=O)CSC12CCN(C)CC2
InChIInChI=1S/C9H17BN2O2S/c1-10(14)12-8(13)7-15-9(12)3-5-11(2)6-4-9/h14H,3-7H2,1-2H3
InChIKeyWFXBAGRRGFTJCG-UHFFFAOYSA-N
XLogP0.09
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.13
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl-(8-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-4-yl)borinic acid?
The IUPAC name of methyl-(8-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-4-yl)borinic acid (CID 23574959) is methyl-(8-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-4-yl)borinic acid.
What is the SMILES notation for methyl-(8-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-4-yl)borinic acid?
The canonical SMILES for methyl-(8-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-4-yl)borinic acid is CB(O)N1C(=O)CSC12CCN(C)CC2.
What is the InChIKey of methyl-(8-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-4-yl)borinic acid?
The InChIKey is WFXBAGRRGFTJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BN2O2S/c1-10(14)12-8(13)7-15-9(12)3-5-11(2)6-4-9/h14H,3-7H2,1-2H3.
What are the key properties of methyl-(8-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-4-yl)borinic acid?
methyl-(8-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-4-yl)borinic acid has a molecular weight of 228.13 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(8-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-4-yl)borinic acid is sourced from PubChem (CID 23574959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).