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

C15H29NO2S — CID 104801490

IUPACN-(2-ethyl-2-methylsulfanylbutyl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCCC(CC)(CNC1CCC2(CC1)OCCO2)SC
InChIInChI=1S/C15H29NO2S/c1-4-14(5-2,19-3)12-16-13-6-8-15(9-7-13)17-10-11-18-15/h13,16H,4-12H2,1-3H3
InChIKeyZXEOPXFSPPVVCE-UHFFFAOYSA-N
MW287.47 g/mol
LogP3.18
Rot. Bonds6

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

N-(2-ethyl-2-methylsulfanylbutyl)-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 104801490) has the molecular formula C15H29NO2S and a molecular weight of 287.47 g/mol. Its IUPAC name is N-(2-ethyl-2-methylsulfanylbutyl)-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound NameN-(2-ethyl-2-methylsulfanylbutyl)-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID104801490
Molecular FormulaC15H29NO2S
Molecular Weight287.47 g/mol
Exact Mass287.19
IUPAC NameN-(2-ethyl-2-methylsulfanylbutyl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCCC(CC)(CNC1CCC2(CC1)OCCO2)SC
InChIInChI=1S/C15H29NO2S/c1-4-14(5-2,19-3)12-16-13-6-8-15(9-7-13)17-10-11-18-15/h13,16H,4-12H2,1-3H3
InChIKeyZXEOPXFSPPVVCE-UHFFFAOYSA-N
XLogP3.18
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-2-methylsulfanylbutyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of N-(2-ethyl-2-methylsulfanylbutyl)-1,4-dioxaspiro[4.5]decan-8-amine (CID 104801490) is N-(2-ethyl-2-methylsulfanylbutyl)-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for N-(2-ethyl-2-methylsulfanylbutyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for N-(2-ethyl-2-methylsulfanylbutyl)-1,4-dioxaspiro[4.5]decan-8-amine is CCC(CC)(CNC1CCC2(CC1)OCCO2)SC.
What is the InChIKey of N-(2-ethyl-2-methylsulfanylbutyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is ZXEOPXFSPPVVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2S/c1-4-14(5-2,19-3)12-16-13-6-8-15(9-7-13)17-10-11-18-15/h13,16H,4-12H2,1-3H3.
What are the key properties of N-(2-ethyl-2-methylsulfanylbutyl)-1,4-dioxaspiro[4.5]decan-8-amine?
N-(2-ethyl-2-methylsulfanylbutyl)-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 287.47 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-2-methylsulfanylbutyl)-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 104801490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).