N-methyl-7-(2-methylsulfonylethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine

C12H23NO4S2 — CID 64612100

IUPACN-methyl-7-(2-methylsulfonylethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCNC1CCC2(CC1SCCS(C)(=O)=O)OCCO2
InChIInChI=1S/C12H23NO4S2/c1-13-10-3-4-12(16-5-6-17-12)9-11(10)18-7-8-19(2,14)15/h10-11,13H,3-9H2,1-2H3
InChIKeyPPXADOLOMCXBSC-UHFFFAOYSA-N
MW309.45 g/mol
LogP0.65
Rot. Bonds5

About N-methyl-7-(2-methylsulfonylethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine

N-methyl-7-(2-methylsulfonylethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 64612100) has the molecular formula C12H23NO4S2 and a molecular weight of 309.45 g/mol. Its IUPAC name is N-methyl-7-(2-methylsulfonylethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound NameN-methyl-7-(2-methylsulfonylethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID64612100
Molecular FormulaC12H23NO4S2
Molecular Weight309.45 g/mol
Exact Mass309.11
IUPAC NameN-methyl-7-(2-methylsulfonylethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCNC1CCC2(CC1SCCS(C)(=O)=O)OCCO2
InChIInChI=1S/C12H23NO4S2/c1-13-10-3-4-12(16-5-6-17-12)9-11(10)18-7-8-19(2,14)15/h10-11,13H,3-9H2,1-2H3
InChIKeyPPXADOLOMCXBSC-UHFFFAOYSA-N
XLogP0.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-7-(2-methylsulfonylethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of N-methyl-7-(2-methylsulfonylethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine (CID 64612100) is N-methyl-7-(2-methylsulfonylethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for N-methyl-7-(2-methylsulfonylethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for N-methyl-7-(2-methylsulfonylethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine is CNC1CCC2(CC1SCCS(C)(=O)=O)OCCO2.
What is the InChIKey of N-methyl-7-(2-methylsulfonylethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is PPXADOLOMCXBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S2/c1-13-10-3-4-12(16-5-6-17-12)9-11(10)18-7-8-19(2,14)15/h10-11,13H,3-9H2,1-2H3.
What are the key properties of N-methyl-7-(2-methylsulfonylethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine?
N-methyl-7-(2-methylsulfonylethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 309.45 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-7-(2-methylsulfonylethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 64612100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).