N-(1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine

C12H21NO4S — CID 43191004

IUPACN-(1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESO=S1(=O)CCC(NC2CCC3(CC2)OCCO3)C1
InChIInChI=1S/C12H21NO4S/c14-18(15)8-3-11(9-18)13-10-1-4-12(5-2-10)16-6-7-17-12/h10-11,13H,1-9H2
InChIKeyZBCCXQXYSACDCU-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.45
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine

N-(1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 43191004) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID43191004
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESO=S1(=O)CCC(NC2CCC3(CC2)OCCO3)C1
InChIInChI=1S/C12H21NO4S/c14-18(15)8-3-11(9-18)13-10-1-4-12(5-2-10)16-6-7-17-12/h10-11,13H,1-9H2
InChIKeyZBCCXQXYSACDCU-UHFFFAOYSA-N
XLogP0.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine (CID 43191004) is N-(1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine is O=S1(=O)CCC(NC2CCC3(CC2)OCCO3)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is ZBCCXQXYSACDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c14-18(15)8-3-11(9-18)13-10-1-4-12(5-2-10)16-6-7-17-12/h10-11,13H,1-9H2.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine?
N-(1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 275.37 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 43191004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).