N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine;sulfane

C18H37NO2S — CID 174604657

IUPACN-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine;sulfane
SMILESCCCN(CC)CC1COC2(CCC(C(C)(C)C)CC2)O1.S
InChIInChI=1S/C18H35NO2.H2S/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5;/h15-16H,6-14H2,1-5H3;1H2
InChIKeyUOXYYWWFEQBJLH-UHFFFAOYSA-N
MW331.57 g/mol
LogP4.18
Rot. Bonds5

About N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine;sulfane

N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine;sulfane (PubChem CID 174604657) has the molecular formula C18H37NO2S and a molecular weight of 331.57 g/mol. Its IUPAC name is N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine;sulfane.

Molecular Properties

Compound NameN-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine;sulfane
PubChem CID174604657
Molecular FormulaC18H37NO2S
Molecular Weight331.57 g/mol
Exact Mass331.25
IUPAC NameN-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine;sulfane
SMILESCCCN(CC)CC1COC2(CCC(C(C)(C)C)CC2)O1.S
InChIInChI=1S/C18H35NO2.H2S/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5;/h15-16H,6-14H2,1-5H3;1H2
InChIKeyUOXYYWWFEQBJLH-UHFFFAOYSA-N
XLogP4.18
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.57
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine;sulfane with MolForge

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Related Compounds

1-(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)-N,N-dimethylmethanamine
CID 142064985
(Z)-1-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-propylamino]ethene-1,2-diol
CID 169451826
1-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-ethylamino]-1-hydroxypropan-2-one
CID 169451451
3-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl-(1-hydroxyethyl)amino]prop-1-en-2-ol
CID 169451621
2-[3-[[ethyl(propyl)amino]methyl]-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-2-methylpropane-1,3-diol
CID 169451722
3-[[ethyl(propyl)amino]methyl]-8-(1-hydroxy-2-methylpropan-2-yl)-1,4-dioxaspiro[4.5]dec-6-en-6-ol
CID 169451947
N-ethyl-N-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]cyclohexanamine
CID 14990334
1-[[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)-hydroxymethyl]-ethylamino]propan-2-one
CID 169451637
1-[2-(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)ethyl]-3-ethylpiperidine
CID 14990401
4-[4-(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)butyl]morpholine
CID 14990428
1-[3-(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)propyl]-2-ethylpiperidine
CID 14990477
4-[4-(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)butyl]-2,6-dimethylmorpholine
CID 14990429

Frequently Asked Questions

What is the IUPAC name of N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine;sulfane?
The IUPAC name of N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine;sulfane (CID 174604657) is N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine;sulfane.
What is the SMILES notation for N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine;sulfane?
The canonical SMILES for N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine;sulfane is CCCN(CC)CC1COC2(CCC(C(C)(C)C)CC2)O1.S.
What is the InChIKey of N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine;sulfane?
The InChIKey is UOXYYWWFEQBJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO2.H2S/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5;/h15-16H,6-14H2,1-5H3;1H2.
What are the key properties of N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine;sulfane?
N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine;sulfane has a molecular weight of 331.57 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine;sulfane is sourced from PubChem (CID 174604657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).