N-[1,9-dioxaspiro[5.5]undecan-4-yl(thiolan-2-yl)methyl]propan-1-amine

C17H31NO2S — CID 80621542

IUPACN-[1,9-dioxaspiro[5.5]undecan-4-yl(thiolan-2-yl)methyl]propan-1-amine
SMILESCCCNC(C1CCOC2(CCOCC2)C1)C1CCCS1
InChIInChI=1S/C17H31NO2S/c1-2-8-18-16(15-4-3-12-21-15)14-5-9-20-17(13-14)6-10-19-11-7-17/h14-16,18H,2-13H2,1H3
InChIKeyKFVFPZZQYFGJRD-UHFFFAOYSA-N
MW313.51 g/mol
LogP3.23
Rot. Bonds5

About N-[1,9-dioxaspiro[5.5]undecan-4-yl(thiolan-2-yl)methyl]propan-1-amine

N-[1,9-dioxaspiro[5.5]undecan-4-yl(thiolan-2-yl)methyl]propan-1-amine (PubChem CID 80621542) has the molecular formula C17H31NO2S and a molecular weight of 313.51 g/mol. Its IUPAC name is N-[1,9-dioxaspiro[5.5]undecan-4-yl(thiolan-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[1,9-dioxaspiro[5.5]undecan-4-yl(thiolan-2-yl)methyl]propan-1-amine
PubChem CID80621542
Molecular FormulaC17H31NO2S
Molecular Weight313.51 g/mol
Exact Mass313.21
IUPAC NameN-[1,9-dioxaspiro[5.5]undecan-4-yl(thiolan-2-yl)methyl]propan-1-amine
SMILESCCCNC(C1CCOC2(CCOCC2)C1)C1CCCS1
InChIInChI=1S/C17H31NO2S/c1-2-8-18-16(15-4-3-12-21-15)14-5-9-20-17(13-14)6-10-19-11-7-17/h14-16,18H,2-13H2,1H3
InChIKeyKFVFPZZQYFGJRD-UHFFFAOYSA-N
XLogP3.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-oxa-2-thiaspiro[4.5]decan-9-yl(thiolan-2-yl)methyl]propan-1-amine
CID 80626644
N-[6-oxaspiro[4.5]decan-9-yl(thiolan-2-yl)methyl]ethanamine
CID 80627742
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-N-methyl-1-(thian-2-yl)methanamine
CID 80627564
N-[6-oxaspiro[4.5]decan-9-yl(thian-2-yl)methyl]ethanamine
CID 80626187
N-[oxan-4-yl(6-oxaspiro[4.5]decan-9-yl)methyl]propan-1-amine
CID 79910518
N-[cyclopentyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]propan-1-amine
CID 79908146
N-[cyclohexyl(6-oxaspiro[4.5]decan-9-yl)methyl]propan-1-amine
CID 79907861
N-[2,6-dioxaspiro[4.5]decan-9-yl-(2-methylcyclopentyl)methyl]propan-1-amine
CID 107190201
N-[(2,2-dimethylcyclopropyl)-(6-oxaspiro[4.5]decan-9-yl)methyl]propan-1-amine
CID 107004801
N-[(2-methylcyclopropyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]propan-1-amine
CID 79911700
[1-oxaspiro[5.5]undecan-4-yl(thiolan-2-yl)methyl]hydrazine
CID 105255583
N-[cyclobutyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]propan-1-amine
CID 79914136

Frequently Asked Questions

What is the IUPAC name of N-[1,9-dioxaspiro[5.5]undecan-4-yl(thiolan-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[1,9-dioxaspiro[5.5]undecan-4-yl(thiolan-2-yl)methyl]propan-1-amine (CID 80621542) is N-[1,9-dioxaspiro[5.5]undecan-4-yl(thiolan-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[1,9-dioxaspiro[5.5]undecan-4-yl(thiolan-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[1,9-dioxaspiro[5.5]undecan-4-yl(thiolan-2-yl)methyl]propan-1-amine is CCCNC(C1CCOC2(CCOCC2)C1)C1CCCS1.
What is the InChIKey of N-[1,9-dioxaspiro[5.5]undecan-4-yl(thiolan-2-yl)methyl]propan-1-amine?
The InChIKey is KFVFPZZQYFGJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2S/c1-2-8-18-16(15-4-3-12-21-15)14-5-9-20-17(13-14)6-10-19-11-7-17/h14-16,18H,2-13H2,1H3.
What are the key properties of N-[1,9-dioxaspiro[5.5]undecan-4-yl(thiolan-2-yl)methyl]propan-1-amine?
N-[1,9-dioxaspiro[5.5]undecan-4-yl(thiolan-2-yl)methyl]propan-1-amine has a molecular weight of 313.51 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,9-dioxaspiro[5.5]undecan-4-yl(thiolan-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 80621542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).