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

C13H25NO3S — CID 64612372

IUPACN-ethyl-7-(2-methoxyethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCCNC1CCC2(CC1SCCOC)OCCO2
InChIInChI=1S/C13H25NO3S/c1-3-14-11-4-5-13(16-6-7-17-13)10-12(11)18-9-8-15-2/h11-12,14H,3-10H2,1-2H3
InChIKeyLXDSUSAVNARGCK-UHFFFAOYSA-N
MW275.41 g/mol
LogP1.64
Rot. Bonds6

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

N-ethyl-7-(2-methoxyethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 64612372) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is N-ethyl-7-(2-methoxyethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound NameN-ethyl-7-(2-methoxyethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID64612372
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC NameN-ethyl-7-(2-methoxyethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCCNC1CCC2(CC1SCCOC)OCCO2
InChIInChI=1S/C13H25NO3S/c1-3-14-11-4-5-13(16-6-7-17-13)10-12(11)18-9-8-15-2/h11-12,14H,3-10H2,1-2H3
InChIKeyLXDSUSAVNARGCK-UHFFFAOYSA-N
XLogP1.64
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-ethyl-7-(2-methoxyethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of N-ethyl-7-(2-methoxyethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine (CID 64612372) is N-ethyl-7-(2-methoxyethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for N-ethyl-7-(2-methoxyethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for N-ethyl-7-(2-methoxyethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine is CCNC1CCC2(CC1SCCOC)OCCO2.
What is the InChIKey of N-ethyl-7-(2-methoxyethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is LXDSUSAVNARGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-3-14-11-4-5-13(16-6-7-17-13)10-12(11)18-9-8-15-2/h11-12,14H,3-10H2,1-2H3.
What are the key properties of N-ethyl-7-(2-methoxyethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine?
N-ethyl-7-(2-methoxyethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 275.41 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7-(2-methoxyethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 64612372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).