N-[(3-methyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine

C17H31NOS2 — CID 115387067

IUPACN-[(3-methyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine
SMILESCCNC(C1CCOC2(CCCC2)C1)C1SCCSC1C
InChIInChI=1S/C17H31NOS2/c1-3-18-15(16-13(2)20-10-11-21-16)14-6-9-19-17(12-14)7-4-5-8-17/h13-16,18H,3-12H2,1-2H3
InChIKeySMYJGYMPCTZWRP-UHFFFAOYSA-N
MW329.58 g/mol
LogP3.94
Rot. Bonds4

About N-[(3-methyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine

N-[(3-methyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine (PubChem CID 115387067) has the molecular formula C17H31NOS2 and a molecular weight of 329.58 g/mol. Its IUPAC name is N-[(3-methyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-methyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine
PubChem CID115387067
Molecular FormulaC17H31NOS2
Molecular Weight329.58 g/mol
Exact Mass329.18
IUPAC NameN-[(3-methyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine
SMILESCCNC(C1CCOC2(CCCC2)C1)C1SCCSC1C
InChIInChI=1S/C17H31NOS2/c1-3-18-15(16-13(2)20-10-11-21-16)14-6-9-19-17(12-14)7-4-5-8-17/h13-16,18H,3-12H2,1-2H3
InChIKeySMYJGYMPCTZWRP-UHFFFAOYSA-N
XLogP3.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.58
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3-methyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine with MolForge

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Related Compounds

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-[1,4-dithian-2-yl(5-oxaspiro[3.5]nonan-8-yl)methyl]ethanamine
CID 79966614
N-[7-bicyclo[4.1.0]heptanyl(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 105016661
[1,9-dioxaspiro[5.5]undecan-4-yl-(3-methyl-1,4-dithian-2-yl)methyl]hydrazine
CID 105259501
(3-methyl-1,4-dithian-2-yl)-(5-oxaspiro[3.5]nonan-8-yl)methanol
CID 113299386
N-[1,4-dioxan-2-yl(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 115824809
N-[(5-methyloxolan-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methyl]ethanamine
CID 105016221
N-[7-oxabicyclo[2.2.1]heptan-2-yl(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 79909764
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

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine?
The IUPAC name of N-[(3-methyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine (CID 115387067) is N-[(3-methyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-methyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-methyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine is CCNC(C1CCOC2(CCCC2)C1)C1SCCSC1C.
What is the InChIKey of N-[(3-methyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine?
The InChIKey is SMYJGYMPCTZWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NOS2/c1-3-18-15(16-13(2)20-10-11-21-16)14-6-9-19-17(12-14)7-4-5-8-17/h13-16,18H,3-12H2,1-2H3.
What are the key properties of N-[(3-methyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine?
N-[(3-methyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine has a molecular weight of 329.58 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine is sourced from PubChem (CID 115387067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).