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

C13H25NO4S2 — CID 64610859

IUPACN-ethyl-7-(2-methylsulfonylethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCCNC1CCC2(CC1SCCS(C)(=O)=O)OCCO2
InChIInChI=1S/C13H25NO4S2/c1-3-14-11-4-5-13(17-6-7-18-13)10-12(11)19-8-9-20(2,15)16/h11-12,14H,3-10H2,1-2H3
InChIKeyRULLUBPQDHNGHT-UHFFFAOYSA-N
MW323.48 g/mol
LogP1.04
Rot. Bonds6

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

N-ethyl-7-(2-methylsulfonylethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 64610859) has the molecular formula C13H25NO4S2 and a molecular weight of 323.48 g/mol. Its IUPAC name is N-ethyl-7-(2-methylsulfonylethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound NameN-ethyl-7-(2-methylsulfonylethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID64610859
Molecular FormulaC13H25NO4S2
Molecular Weight323.48 g/mol
Exact Mass323.12
IUPAC NameN-ethyl-7-(2-methylsulfonylethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCCNC1CCC2(CC1SCCS(C)(=O)=O)OCCO2
InChIInChI=1S/C13H25NO4S2/c1-3-14-11-4-5-13(17-6-7-18-13)10-12(11)19-8-9-20(2,15)16/h11-12,14H,3-10H2,1-2H3
InChIKeyRULLUBPQDHNGHT-UHFFFAOYSA-N
XLogP1.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-7-(2-methylsulfonylethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of N-ethyl-7-(2-methylsulfonylethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine (CID 64610859) is N-ethyl-7-(2-methylsulfonylethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for N-ethyl-7-(2-methylsulfonylethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for N-ethyl-7-(2-methylsulfonylethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine is CCNC1CCC2(CC1SCCS(C)(=O)=O)OCCO2.
What is the InChIKey of N-ethyl-7-(2-methylsulfonylethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is RULLUBPQDHNGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S2/c1-3-14-11-4-5-13(17-6-7-18-13)10-12(11)19-8-9-20(2,15)16/h11-12,14H,3-10H2,1-2H3.
What are the key properties of N-ethyl-7-(2-methylsulfonylethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine?
N-ethyl-7-(2-methylsulfonylethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 323.48 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7-(2-methylsulfonylethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 64610859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).