1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(thian-2-yl)methanamine

C16H29NO2S — CID 80627564

IUPAC1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(thian-2-yl)methanamine
SMILESCNC(C1CCOC2(CCOCC2)C1)C1CCCCS1
InChIInChI=1S/C16H29NO2S/c1-17-15(14-4-2-3-11-20-14)13-5-8-19-16(12-13)6-9-18-10-7-16/h13-15,17H,2-12H2,1H3
InChIKeyDHUBWUDDOZOOLX-UHFFFAOYSA-N
MW299.48 g/mol
LogP2.84
Rot. Bonds3

About 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(thian-2-yl)methanamine

1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(thian-2-yl)methanamine (PubChem CID 80627564) has the molecular formula C16H29NO2S and a molecular weight of 299.48 g/mol. Its IUPAC name is 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(thian-2-yl)methanamine.

Molecular Properties

Compound Name1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(thian-2-yl)methanamine
PubChem CID80627564
Molecular FormulaC16H29NO2S
Molecular Weight299.48 g/mol
Exact Mass299.19
IUPAC Name1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(thian-2-yl)methanamine
SMILESCNC(C1CCOC2(CCOCC2)C1)C1CCCCS1
InChIInChI=1S/C16H29NO2S/c1-17-15(14-4-2-3-11-20-14)13-5-8-19-16(12-13)6-9-18-10-7-16/h13-15,17H,2-12H2,1H3
InChIKeyDHUBWUDDOZOOLX-UHFFFAOYSA-N
XLogP2.84
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1,9-dioxaspiro[5.5]undecan-4-yl(thiolan-2-yl)methyl]propan-1-amine
CID 80621542
1,9-dioxaspiro[5.5]undecan-4-yl(thian-2-yl)methanol
CID 80622914
N-[6-oxaspiro[4.5]decan-9-yl(thian-2-yl)methyl]ethanamine
CID 80626187
1-(1,4-dithian-2-yl)-N-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 79965869
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(oxolan-2-yl)methanamine
CID 79911771
N-[6-oxaspiro[4.5]decan-9-yl(thiolan-2-yl)methyl]ethanamine
CID 80627742
[1-oxaspiro[5.5]undecan-4-yl(thiolan-2-yl)methyl]hydrazine
CID 105255583
1-cyclohexyl-N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 79914062
[cyclopentyl(1,9-dioxaspiro[5.5]undecan-4-yl)methyl]hydrazine
CID 105204290
[1,9-dioxaspiro[5.5]undecan-4-yl-(3-methyl-1,4-dithian-2-yl)methyl]hydrazine
CID 105259501
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(1-methylcyclopentyl)methanamine
CID 105012176
N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 105016820

Frequently Asked Questions

What is the IUPAC name of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(thian-2-yl)methanamine?
The IUPAC name of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(thian-2-yl)methanamine (CID 80627564) is 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(thian-2-yl)methanamine.
What is the SMILES notation for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(thian-2-yl)methanamine?
The canonical SMILES for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(thian-2-yl)methanamine is CNC(C1CCOC2(CCOCC2)C1)C1CCCCS1.
What is the InChIKey of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(thian-2-yl)methanamine?
The InChIKey is DHUBWUDDOZOOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2S/c1-17-15(14-4-2-3-11-20-14)13-5-8-19-16(12-13)6-9-18-10-7-16/h13-15,17H,2-12H2,1H3.
What are the key properties of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(thian-2-yl)methanamine?
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(thian-2-yl)methanamine has a molecular weight of 299.48 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(thian-2-yl)methanamine is sourced from PubChem (CID 80627564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).