6-(3-methylsulfanylpropyl)-4,6-diazaspiro[2.4]heptan-7-one

C9H16N2OS — CID 83256993

IUPAC6-(3-methylsulfanylpropyl)-4,6-diazaspiro[2.4]heptan-7-one
SMILESCSCCCN1CNC2(CC2)C1=O
InChIInChI=1S/C9H16N2OS/c1-13-6-2-5-11-7-10-9(3-4-9)8(11)12/h10H,2-7H2,1H3
InChIKeyXOSSTXZUHVHMTC-UHFFFAOYSA-N
MW200.31 g/mol
LogP0.66
Rot. Bonds4

About 6-(3-methylsulfanylpropyl)-4,6-diazaspiro[2.4]heptan-7-one

6-(3-methylsulfanylpropyl)-4,6-diazaspiro[2.4]heptan-7-one (PubChem CID 83256993) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 6-(3-methylsulfanylpropyl)-4,6-diazaspiro[2.4]heptan-7-one.

Molecular Properties

Compound Name6-(3-methylsulfanylpropyl)-4,6-diazaspiro[2.4]heptan-7-one
PubChem CID83256993
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name6-(3-methylsulfanylpropyl)-4,6-diazaspiro[2.4]heptan-7-one
SMILESCSCCCN1CNC2(CC2)C1=O
InChIInChI=1S/C9H16N2OS/c1-13-6-2-5-11-7-10-9(3-4-9)8(11)12/h10H,2-7H2,1H3
InChIKeyXOSSTXZUHVHMTC-UHFFFAOYSA-N
XLogP0.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methylsulfanylpropyl)-4,6-diazaspiro[2.4]heptan-7-one?
The IUPAC name of 6-(3-methylsulfanylpropyl)-4,6-diazaspiro[2.4]heptan-7-one (CID 83256993) is 6-(3-methylsulfanylpropyl)-4,6-diazaspiro[2.4]heptan-7-one.
What is the SMILES notation for 6-(3-methylsulfanylpropyl)-4,6-diazaspiro[2.4]heptan-7-one?
The canonical SMILES for 6-(3-methylsulfanylpropyl)-4,6-diazaspiro[2.4]heptan-7-one is CSCCCN1CNC2(CC2)C1=O.
What is the InChIKey of 6-(3-methylsulfanylpropyl)-4,6-diazaspiro[2.4]heptan-7-one?
The InChIKey is XOSSTXZUHVHMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-13-6-2-5-11-7-10-9(3-4-9)8(11)12/h10H,2-7H2,1H3.
What are the key properties of 6-(3-methylsulfanylpropyl)-4,6-diazaspiro[2.4]heptan-7-one?
6-(3-methylsulfanylpropyl)-4,6-diazaspiro[2.4]heptan-7-one has a molecular weight of 200.31 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylsulfanylpropyl)-4,6-diazaspiro[2.4]heptan-7-one is sourced from PubChem (CID 83256993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).