N-[(2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.5]octan-1-yl)methyl]-2-methoxyethanamine

C13H25NO3S — CID 114229894

IUPACN-[(2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.5]octan-1-yl)methyl]-2-methoxyethanamine
SMILESCOCCNCC1C(C)(C)C12CCS(=O)(=O)CC2
InChIInChI=1S/C13H25NO3S/c1-12(2)11(10-14-6-7-17-3)13(12)4-8-18(15,16)9-5-13/h11,14H,4-10H2,1-3H3
InChIKeyKBWCKBJHCCQRPY-UHFFFAOYSA-N
MW275.41 g/mol
LogP1.07
Rot. Bonds5

About N-[(2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.5]octan-1-yl)methyl]-2-methoxyethanamine

N-[(2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.5]octan-1-yl)methyl]-2-methoxyethanamine (PubChem CID 114229894) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is N-[(2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.5]octan-1-yl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.5]octan-1-yl)methyl]-2-methoxyethanamine
PubChem CID114229894
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC NameN-[(2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.5]octan-1-yl)methyl]-2-methoxyethanamine
SMILESCOCCNCC1C(C)(C)C12CCS(=O)(=O)CC2
InChIInChI=1S/C13H25NO3S/c1-12(2)11(10-14-6-7-17-3)13(12)4-8-18(15,16)9-5-13/h11,14H,4-10H2,1-3H3
InChIKeyKBWCKBJHCCQRPY-UHFFFAOYSA-N
XLogP1.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.5]octan-1-yl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.5]octan-1-yl)methyl]-2-methoxyethanamine (CID 114229894) is N-[(2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.5]octan-1-yl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.5]octan-1-yl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.5]octan-1-yl)methyl]-2-methoxyethanamine is COCCNCC1C(C)(C)C12CCS(=O)(=O)CC2.
What is the InChIKey of N-[(2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.5]octan-1-yl)methyl]-2-methoxyethanamine?
The InChIKey is KBWCKBJHCCQRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-12(2)11(10-14-6-7-17-3)13(12)4-8-18(15,16)9-5-13/h11,14H,4-10H2,1-3H3.
What are the key properties of N-[(2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.5]octan-1-yl)methyl]-2-methoxyethanamine?
N-[(2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.5]octan-1-yl)methyl]-2-methoxyethanamine has a molecular weight of 275.41 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-6,6-dioxo-6λ6-thiaspiro[2.5]octan-1-yl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 114229894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).