N-[1,4-dithian-2-yl(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine

C15H27NOS2 — CID 79966614

IUPACN-[1,4-dithian-2-yl(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
SMILESCCNC(C1CCOC2(CCC2)C1)C1CSCCS1
InChIInChI=1S/C15H27NOS2/c1-2-16-14(13-11-18-8-9-19-13)12-4-7-17-15(10-12)5-3-6-15/h12-14,16H,2-11H2,1H3
InChIKeySHGLWXKOBWXPRU-UHFFFAOYSA-N
MW301.52 g/mol
LogP3.16
Rot. Bonds4

About N-[1,4-dithian-2-yl(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine

N-[1,4-dithian-2-yl(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine (PubChem CID 79966614) has the molecular formula C15H27NOS2 and a molecular weight of 301.52 g/mol. Its IUPAC name is N-[1,4-dithian-2-yl(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[1,4-dithian-2-yl(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
PubChem CID79966614
Molecular FormulaC15H27NOS2
Molecular Weight301.52 g/mol
Exact Mass301.15
IUPAC NameN-[1,4-dithian-2-yl(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
SMILESCCNC(C1CCOC2(CCC2)C1)C1CSCCS1
InChIInChI=1S/C15H27NOS2/c1-2-16-14(13-11-18-8-9-19-13)12-4-7-17-15(10-12)5-3-6-15/h12-14,16H,2-11H2,1H3
InChIKeySHGLWXKOBWXPRU-UHFFFAOYSA-N
XLogP3.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.52
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,4-dithian-2-yl)-N-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 79965869
N-[6-oxaspiro[4.5]decan-9-yl(thiolan-2-yl)methyl]ethanamine
CID 80627742
N-[6-oxaspiro[4.5]decan-9-yl(thian-2-yl)methyl]ethanamine
CID 80626187
N-[(3-methyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 115387067
N-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-3-yl)methyl]ethanamine
CID 105170844
N-[cycloheptyl(1,4-dithian-2-yl)methyl]ethanamine
CID 82932401
N-[7-bicyclo[4.1.0]heptanyl(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 105016661
N-[cyclopentyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 79914457
N-[1,9-dioxaspiro[5.5]undecan-4-yl(thiolan-2-yl)methyl]propan-1-amine
CID 80621542
N-[(5-methyloxolan-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methyl]ethanamine
CID 105016221
N-[1,4-dioxan-2-yl(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 115824809
N-[6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methyl]propan-1-amine
CID 80626644

Frequently Asked Questions

What is the IUPAC name of N-[1,4-dithian-2-yl(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine?
The IUPAC name of N-[1,4-dithian-2-yl(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine (CID 79966614) is N-[1,4-dithian-2-yl(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine.
What is the SMILES notation for N-[1,4-dithian-2-yl(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine?
The canonical SMILES for N-[1,4-dithian-2-yl(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine is CCNC(C1CCOC2(CCC2)C1)C1CSCCS1.
What is the InChIKey of N-[1,4-dithian-2-yl(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine?
The InChIKey is SHGLWXKOBWXPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NOS2/c1-2-16-14(13-11-18-8-9-19-13)12-4-7-17-15(10-12)5-3-6-15/h12-14,16H,2-11H2,1H3.
What are the key properties of N-[1,4-dithian-2-yl(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine?
N-[1,4-dithian-2-yl(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine has a molecular weight of 301.52 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-dithian-2-yl(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine is sourced from PubChem (CID 79966614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).