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

C13H23NO4S — CID 43679873

IUPACN-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCC1(NC2CCC3(CC2)OCCO3)CCS(=O)(=O)C1
InChIInChI=1S/C13H23NO4S/c1-12(6-9-19(15,16)10-12)14-11-2-4-13(5-3-11)17-7-8-18-13/h11,14H,2-10H2,1H3
InChIKeyDBCYGIMOSLWFEQ-UHFFFAOYSA-N
MW289.40 g/mol
LogP0.84
Rot. Bonds2

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

N-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 43679873) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is N-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound NameN-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID43679873
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC NameN-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCC1(NC2CCC3(CC2)OCCO3)CCS(=O)(=O)C1
InChIInChI=1S/C13H23NO4S/c1-12(6-9-19(15,16)10-12)14-11-2-4-13(5-3-11)17-7-8-18-13/h11,14H,2-10H2,1H3
InChIKeyDBCYGIMOSLWFEQ-UHFFFAOYSA-N
XLogP0.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 43191004
N-(1,1-dioxothian-4-yl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 43615064
N-(3-methylsulfonylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 54905955
N-[(1,1-dioxothiolan-3-yl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine
CID 54915278
N-(2-methylsulfonylethyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 54931878
7-methylsulfonyl-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine
CID 62786280
N-methyl-7-methylsulfonyl-1,4-dioxaspiro[4.5]decan-8-amine
CID 62786464
N-ethyl-7-methylsulfonyl-1,4-dioxaspiro[4.5]decan-8-amine
CID 62786465
N-(1,1-dioxothian-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 63923910
7-(2-methylsulfonylethylsulfanyl)-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine
CID 64610658
N-ethyl-7-(2-methylsulfonylethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 64610859
N-methyl-7-(2-methylsulfonylethylsulfanyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 64612100

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of N-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine (CID 43679873) is N-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for N-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for N-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine is CC1(NC2CCC3(CC2)OCCO3)CCS(=O)(=O)C1.
What is the InChIKey of N-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is DBCYGIMOSLWFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-12(6-9-19(15,16)10-12)14-11-2-4-13(5-3-11)17-7-8-18-13/h11,14H,2-10H2,1H3.
What are the key properties of N-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine?
N-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 289.40 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 43679873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).