N-[(5,5-dioxo-5λ6-thiaspiro[2.5]octan-2-yl)methyl]-2-methylpropan-1-amine

C12H23NO2S — CID 63924260

IUPACN-[(5,5-dioxo-5λ6-thiaspiro[2.5]octan-2-yl)methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1CC12CCCS(=O)(=O)C2
InChIInChI=1S/C12H23NO2S/c1-10(2)7-13-8-11-6-12(11)4-3-5-16(14,15)9-12/h10-11,13H,3-9H2,1-2H3
InChIKeyPMPUTLMXTREQED-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.45
Rot. Bonds4

About N-[(5,5-dioxo-5λ6-thiaspiro[2.5]octan-2-yl)methyl]-2-methylpropan-1-amine

N-[(5,5-dioxo-5λ6-thiaspiro[2.5]octan-2-yl)methyl]-2-methylpropan-1-amine (PubChem CID 63924260) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is N-[(5,5-dioxo-5λ6-thiaspiro[2.5]octan-2-yl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(5,5-dioxo-5λ6-thiaspiro[2.5]octan-2-yl)methyl]-2-methylpropan-1-amine
PubChem CID63924260
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC NameN-[(5,5-dioxo-5λ6-thiaspiro[2.5]octan-2-yl)methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1CC12CCCS(=O)(=O)C2
InChIInChI=1S/C12H23NO2S/c1-10(2)7-13-8-11-6-12(11)4-3-5-16(14,15)9-12/h10-11,13H,3-9H2,1-2H3
InChIKeyPMPUTLMXTREQED-UHFFFAOYSA-N
XLogP1.45
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5,5-dioxo-5λ6-thiaspiro[2.5]octan-2-yl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(5,5-dioxo-5λ6-thiaspiro[2.5]octan-2-yl)methyl]-2-methylpropan-1-amine (CID 63924260) is N-[(5,5-dioxo-5λ6-thiaspiro[2.5]octan-2-yl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(5,5-dioxo-5λ6-thiaspiro[2.5]octan-2-yl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(5,5-dioxo-5λ6-thiaspiro[2.5]octan-2-yl)methyl]-2-methylpropan-1-amine is CC(C)CNCC1CC12CCCS(=O)(=O)C2.
What is the InChIKey of N-[(5,5-dioxo-5λ6-thiaspiro[2.5]octan-2-yl)methyl]-2-methylpropan-1-amine?
The InChIKey is PMPUTLMXTREQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-10(2)7-13-8-11-6-12(11)4-3-5-16(14,15)9-12/h10-11,13H,3-9H2,1-2H3.
What are the key properties of N-[(5,5-dioxo-5λ6-thiaspiro[2.5]octan-2-yl)methyl]-2-methylpropan-1-amine?
N-[(5,5-dioxo-5λ6-thiaspiro[2.5]octan-2-yl)methyl]-2-methylpropan-1-amine has a molecular weight of 245.39 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,5-dioxo-5λ6-thiaspiro[2.5]octan-2-yl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63924260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).