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

C13H23NO4S — CID 54915278

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine
SMILESO=S1(=O)CCC(CNC2CCC3(CC2)OCCO3)C1
InChIInChI=1S/C13H23NO4S/c15-19(16)8-3-11(10-19)9-14-12-1-4-13(5-2-12)17-6-7-18-13/h11-12,14H,1-10H2
InChIKeyPJTJNWDJPPQHDY-UHFFFAOYSA-N
MW289.40 g/mol
LogP0.70
Rot. Bonds3

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

N-[(1,1-dioxothiolan-3-yl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 54915278) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID54915278
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine
SMILESO=S1(=O)CCC(CNC2CCC3(CC2)OCCO3)C1
InChIInChI=1S/C13H23NO4S/c15-19(16)8-3-11(10-19)9-14-12-1-4-13(5-2-12)17-6-7-18-13/h11-12,14H,1-10H2
InChIKeyPJTJNWDJPPQHDY-UHFFFAOYSA-N
XLogP0.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 50.70
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)methyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine (CID 54915278) is N-[(1,1-dioxothiolan-3-yl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine is O=S1(=O)CCC(CNC2CCC3(CC2)OCCO3)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is PJTJNWDJPPQHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c15-19(16)8-3-11(10-19)9-14-12-1-4-13(5-2-12)17-6-7-18-13/h11-12,14H,1-10H2.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 289.40 g/mol, XLogP of 0.70, 3 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)methyl]-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 54915278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).