N-(1-oxaspiro[4.5]decan-2-ylmethyl)-1,1-dioxothiolan-3-amine

C14H25NO3S — CID 102896563

IUPACN-(1-oxaspiro[4.5]decan-2-ylmethyl)-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCC2CCC3(CCCCC3)O2)C1
InChIInChI=1S/C14H25NO3S/c16-19(17)9-5-12(11-19)15-10-13-4-8-14(18-13)6-2-1-3-7-14/h12-13,15H,1-11H2
InChIKeyNLQNYQIBCBRAEA-UHFFFAOYSA-N
MW287.43 g/mol
LogP1.64
Rot. Bonds3

About N-(1-oxaspiro[4.5]decan-2-ylmethyl)-1,1-dioxothiolan-3-amine

N-(1-oxaspiro[4.5]decan-2-ylmethyl)-1,1-dioxothiolan-3-amine (PubChem CID 102896563) has the molecular formula C14H25NO3S and a molecular weight of 287.43 g/mol. Its IUPAC name is N-(1-oxaspiro[4.5]decan-2-ylmethyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-(1-oxaspiro[4.5]decan-2-ylmethyl)-1,1-dioxothiolan-3-amine
PubChem CID102896563
Molecular FormulaC14H25NO3S
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC NameN-(1-oxaspiro[4.5]decan-2-ylmethyl)-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCC2CCC3(CCCCC3)O2)C1
InChIInChI=1S/C14H25NO3S/c16-19(17)9-5-12(11-19)15-10-13-4-8-14(18-13)6-2-1-3-7-14/h12-13,15H,1-11H2
InChIKeyNLQNYQIBCBRAEA-UHFFFAOYSA-N
XLogP1.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-oxaspiro[4.5]decan-2-ylmethyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of N-(1-oxaspiro[4.5]decan-2-ylmethyl)-1,1-dioxothiolan-3-amine (CID 102896563) is N-(1-oxaspiro[4.5]decan-2-ylmethyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-(1-oxaspiro[4.5]decan-2-ylmethyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-(1-oxaspiro[4.5]decan-2-ylmethyl)-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(NCC2CCC3(CCCCC3)O2)C1.
What is the InChIKey of N-(1-oxaspiro[4.5]decan-2-ylmethyl)-1,1-dioxothiolan-3-amine?
The InChIKey is NLQNYQIBCBRAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c16-19(17)9-5-12(11-19)15-10-13-4-8-14(18-13)6-2-1-3-7-14/h12-13,15H,1-11H2.
What are the key properties of N-(1-oxaspiro[4.5]decan-2-ylmethyl)-1,1-dioxothiolan-3-amine?
N-(1-oxaspiro[4.5]decan-2-ylmethyl)-1,1-dioxothiolan-3-amine has a molecular weight of 287.43 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-oxaspiro[4.5]decan-2-ylmethyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 102896563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).