N-(thian-2-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine

C15H27NO2S — CID 80600127

IUPACN-(thian-2-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESC1CCC(CNC2CCOC3(CCOCC3)C2)SC1
InChIInChI=1S/C15H27NO2S/c1-2-10-19-14(3-1)12-16-13-4-7-18-15(11-13)5-8-17-9-6-15/h13-14,16H,1-12H2
InChIKeyHKCJPOXPWDGNHL-UHFFFAOYSA-N
MW285.45 g/mol
LogP2.59
Rot. Bonds3

About N-(thian-2-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine

N-(thian-2-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 80600127) has the molecular formula C15H27NO2S and a molecular weight of 285.45 g/mol. Its IUPAC name is N-(thian-2-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-(thian-2-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID80600127
Molecular FormulaC15H27NO2S
Molecular Weight285.45 g/mol
Exact Mass285.18
IUPAC NameN-(thian-2-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESC1CCC(CNC2CCOC3(CCOCC3)C2)SC1
InChIInChI=1S/C15H27NO2S/c1-2-10-19-14(3-1)12-16-13-4-7-18-15(11-13)5-8-17-9-6-15/h13-14,16H,1-12H2
InChIKeyHKCJPOXPWDGNHL-UHFFFAOYSA-N
XLogP2.59
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclohexylmethyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 79898486
N-(oxan-4-ylmethyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79903433
N-[(2-methylthiolan-2-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 80722664
N-(thian-2-ylmethyl)cyclobutanamine
CID 80599941
N-cycloheptyl-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79897814
N-(cyclohex-3-en-1-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79895751
N-(oxolan-3-ylmethyl)-6-oxaspiro[4.5]decan-9-amine
CID 79895641
N-[(1,1-dioxothiolan-3-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79895783
2,2-dimethyl-N-(thiolan-2-ylmethyl)-1,3-dioxan-5-amine
CID 106658875
N-cyclopropyl-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79897682
N-(oxolan-3-ylmethyl)-1-oxaspiro[5.5]undecan-4-amine
CID 79895785
4-[(6-oxaspiro[4.5]decan-9-ylamino)methyl]oxan-4-ol
CID 81130792

Frequently Asked Questions

What is the IUPAC name of N-(thian-2-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of N-(thian-2-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine (CID 80600127) is N-(thian-2-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-(thian-2-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-(thian-2-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine is C1CCC(CNC2CCOC3(CCOCC3)C2)SC1.
What is the InChIKey of N-(thian-2-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is HKCJPOXPWDGNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2S/c1-2-10-19-14(3-1)12-16-13-4-7-18-15(11-13)5-8-17-9-6-15/h13-14,16H,1-12H2.
What are the key properties of N-(thian-2-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine?
N-(thian-2-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 285.45 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thian-2-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 80600127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).