9-methyl-2-methylsulfonyl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one

C12H21N3O3S — CID 131653104

IUPAC9-methyl-2-methylsulfonyl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one
SMILESC=CCN1CCN(C)C(=O)C12CCN(S(C)(=O)=O)C2
InChIInChI=1S/C12H21N3O3S/c1-4-6-14-9-8-13(2)11(16)12(14)5-7-15(10-12)19(3,17)18/h4H,1,5-10H2,2-3H3
InChIKeyYFQRNEDHVPQWKW-UHFFFAOYSA-N
MW287.38 g/mol
LogP-0.65
Rot. Bonds3

About 9-methyl-2-methylsulfonyl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one

9-methyl-2-methylsulfonyl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one (PubChem CID 131653104) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is 9-methyl-2-methylsulfonyl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one.

Molecular Properties

Compound Name9-methyl-2-methylsulfonyl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one
PubChem CID131653104
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC Name9-methyl-2-methylsulfonyl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one
SMILESC=CCN1CCN(C)C(=O)C12CCN(S(C)(=O)=O)C2
InChIInChI=1S/C12H21N3O3S/c1-4-6-14-9-8-13(2)11(16)12(14)5-7-15(10-12)19(3,17)18/h4H,1,5-10H2,2-3H3
InChIKeyYFQRNEDHVPQWKW-UHFFFAOYSA-N
XLogP-0.65
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-methylsulfonyl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one?
The IUPAC name of 9-methyl-2-methylsulfonyl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one (CID 131653104) is 9-methyl-2-methylsulfonyl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one.
What is the SMILES notation for 9-methyl-2-methylsulfonyl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one?
The canonical SMILES for 9-methyl-2-methylsulfonyl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one is C=CCN1CCN(C)C(=O)C12CCN(S(C)(=O)=O)C2.
What is the InChIKey of 9-methyl-2-methylsulfonyl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one?
The InChIKey is YFQRNEDHVPQWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-4-6-14-9-8-13(2)11(16)12(14)5-7-15(10-12)19(3,17)18/h4H,1,5-10H2,2-3H3.
What are the key properties of 9-methyl-2-methylsulfonyl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one?
9-methyl-2-methylsulfonyl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one has a molecular weight of 287.38 g/mol, XLogP of -0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-methylsulfonyl-6-prop-2-enyl-2,6,9-triazaspiro[4.5]decan-10-one is sourced from PubChem (CID 131653104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).