N-[6-oxaspiro[4.5]decan-9-yl(thian-2-yl)methyl]ethanamine

C17H31NOS — CID 80626187

IUPACN-[6-oxaspiro[4.5]decan-9-yl(thian-2-yl)methyl]ethanamine
SMILESCCNC(C1CCOC2(CCCC2)C1)C1CCCCS1
InChIInChI=1S/C17H31NOS/c1-2-18-16(15-7-3-6-12-20-15)14-8-11-19-17(13-14)9-4-5-10-17/h14-16,18H,2-13H2,1H3
InChIKeyYYVKMCUMBMUYLF-UHFFFAOYSA-N
MW297.51 g/mol
LogP3.99
Rot. Bonds4

About N-[6-oxaspiro[4.5]decan-9-yl(thian-2-yl)methyl]ethanamine

N-[6-oxaspiro[4.5]decan-9-yl(thian-2-yl)methyl]ethanamine (PubChem CID 80626187) has the molecular formula C17H31NOS and a molecular weight of 297.51 g/mol. Its IUPAC name is N-[6-oxaspiro[4.5]decan-9-yl(thian-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[6-oxaspiro[4.5]decan-9-yl(thian-2-yl)methyl]ethanamine
PubChem CID80626187
Molecular FormulaC17H31NOS
Molecular Weight297.51 g/mol
Exact Mass297.21
IUPAC NameN-[6-oxaspiro[4.5]decan-9-yl(thian-2-yl)methyl]ethanamine
SMILESCCNC(C1CCOC2(CCCC2)C1)C1CCCCS1
InChIInChI=1S/C17H31NOS/c1-2-18-16(15-7-3-6-12-20-15)14-8-11-19-17(13-14)9-4-5-10-17/h14-16,18H,2-13H2,1H3
InChIKeyYYVKMCUMBMUYLF-UHFFFAOYSA-N
XLogP3.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.51
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[6-oxaspiro[4.5]decan-9-yl(thiolan-2-yl)methyl]ethanamine
CID 80627742
N-[1,4-dithian-2-yl(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
CID 79966614
N-[(3-methyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 115387067
N-[1,9-dioxaspiro[5.5]undecan-4-yl(thiolan-2-yl)methyl]propan-1-amine
CID 80621542
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(thian-2-yl)methanamine
CID 80627564
N-[7-bicyclo[4.1.0]heptanyl(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 105016661
[1-oxaspiro[5.5]undecan-4-yl(thiolan-2-yl)methyl]hydrazine
CID 105255583
N-[6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methyl]propan-1-amine
CID 80626644
2-cyclopentyl-N-ethyl-1-(1-oxaspiro[5.5]undecan-4-yl)ethanamine
CID 105016179
2-cyclopropyl-N-ethyl-1-(1-oxaspiro[5.5]undecan-4-yl)propan-1-amine
CID 105016192
N-[cyclopentyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 79914457
N-[1,4-dioxan-2-yl(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 115824809

Frequently Asked Questions

What is the IUPAC name of N-[6-oxaspiro[4.5]decan-9-yl(thian-2-yl)methyl]ethanamine?
The IUPAC name of N-[6-oxaspiro[4.5]decan-9-yl(thian-2-yl)methyl]ethanamine (CID 80626187) is N-[6-oxaspiro[4.5]decan-9-yl(thian-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[6-oxaspiro[4.5]decan-9-yl(thian-2-yl)methyl]ethanamine?
The canonical SMILES for N-[6-oxaspiro[4.5]decan-9-yl(thian-2-yl)methyl]ethanamine is CCNC(C1CCOC2(CCCC2)C1)C1CCCCS1.
What is the InChIKey of N-[6-oxaspiro[4.5]decan-9-yl(thian-2-yl)methyl]ethanamine?
The InChIKey is YYVKMCUMBMUYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NOS/c1-2-18-16(15-7-3-6-12-20-15)14-8-11-19-17(13-14)9-4-5-10-17/h14-16,18H,2-13H2,1H3.
What are the key properties of N-[6-oxaspiro[4.5]decan-9-yl(thian-2-yl)methyl]ethanamine?
N-[6-oxaspiro[4.5]decan-9-yl(thian-2-yl)methyl]ethanamine has a molecular weight of 297.51 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-oxaspiro[4.5]decan-9-yl(thian-2-yl)methyl]ethanamine is sourced from PubChem (CID 80626187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).