5-(3-methyl-3-methylsulfonylbutyl)sulfonyl-8-oxa-5-azaspiro[3.5]nonane

C13H25NO5S2 — CID 154736561

IUPAC5-(3-methyl-3-methylsulfonylbutyl)sulfonyl-8-oxa-5-azaspiro[3.5]nonane
SMILESCC(C)(CCS(=O)(=O)N1CCOCC12CCC2)S(C)(=O)=O
InChIInChI=1S/C13H25NO5S2/c1-12(2,20(3,15)16)7-10-21(17,18)14-8-9-19-11-13(14)5-4-6-13/h4-11H2,1-3H3
InChIKeyZYARWRGZOCLOCW-UHFFFAOYSA-N
MW339.48 g/mol
LogP0.78
Rot. Bonds5

About 5-(3-methyl-3-methylsulfonylbutyl)sulfonyl-8-oxa-5-azaspiro[3.5]nonane

5-(3-methyl-3-methylsulfonylbutyl)sulfonyl-8-oxa-5-azaspiro[3.5]nonane (PubChem CID 154736561) has the molecular formula C13H25NO5S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 5-(3-methyl-3-methylsulfonylbutyl)sulfonyl-8-oxa-5-azaspiro[3.5]nonane.

Molecular Properties

Compound Name5-(3-methyl-3-methylsulfonylbutyl)sulfonyl-8-oxa-5-azaspiro[3.5]nonane
PubChem CID154736561
Molecular FormulaC13H25NO5S2
Molecular Weight339.48 g/mol
Exact Mass339.12
IUPAC Name5-(3-methyl-3-methylsulfonylbutyl)sulfonyl-8-oxa-5-azaspiro[3.5]nonane
SMILESCC(C)(CCS(=O)(=O)N1CCOCC12CCC2)S(C)(=O)=O
InChIInChI=1S/C13H25NO5S2/c1-12(2,20(3,15)16)7-10-21(17,18)14-8-9-19-11-13(14)5-4-6-13/h4-11H2,1-3H3
InChIKeyZYARWRGZOCLOCW-UHFFFAOYSA-N
XLogP0.78
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-3-methylsulfonylbutyl)sulfonyl-8-oxa-5-azaspiro[3.5]nonane?
The IUPAC name of 5-(3-methyl-3-methylsulfonylbutyl)sulfonyl-8-oxa-5-azaspiro[3.5]nonane (CID 154736561) is 5-(3-methyl-3-methylsulfonylbutyl)sulfonyl-8-oxa-5-azaspiro[3.5]nonane.
What is the SMILES notation for 5-(3-methyl-3-methylsulfonylbutyl)sulfonyl-8-oxa-5-azaspiro[3.5]nonane?
The canonical SMILES for 5-(3-methyl-3-methylsulfonylbutyl)sulfonyl-8-oxa-5-azaspiro[3.5]nonane is CC(C)(CCS(=O)(=O)N1CCOCC12CCC2)S(C)(=O)=O.
What is the InChIKey of 5-(3-methyl-3-methylsulfonylbutyl)sulfonyl-8-oxa-5-azaspiro[3.5]nonane?
The InChIKey is ZYARWRGZOCLOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5S2/c1-12(2,20(3,15)16)7-10-21(17,18)14-8-9-19-11-13(14)5-4-6-13/h4-11H2,1-3H3.
What are the key properties of 5-(3-methyl-3-methylsulfonylbutyl)sulfonyl-8-oxa-5-azaspiro[3.5]nonane?
5-(3-methyl-3-methylsulfonylbutyl)sulfonyl-8-oxa-5-azaspiro[3.5]nonane has a molecular weight of 339.48 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-3-methylsulfonylbutyl)sulfonyl-8-oxa-5-azaspiro[3.5]nonane is sourced from PubChem (CID 154736561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).