8-amino-6,6-dimethyl-1-propan-2-ylsulfonyloctan-3-one

C13H27NO3S — CID 106736460

IUPAC8-amino-6,6-dimethyl-1-propan-2-ylsulfonyloctan-3-one
SMILESCC(C)S(=O)(=O)CCC(=O)CCC(C)(C)CCN
InChIInChI=1S/C13H27NO3S/c1-11(2)18(16,17)10-6-12(15)5-7-13(3,4)8-9-14/h11H,5-10,14H2,1-4H3
InChIKeyOBNVAGWCQVSVBW-UHFFFAOYSA-N
MW277.43 g/mol
LogP1.92
Rot. Bonds9

About 8-amino-6,6-dimethyl-1-propan-2-ylsulfonyloctan-3-one

8-amino-6,6-dimethyl-1-propan-2-ylsulfonyloctan-3-one (PubChem CID 106736460) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is 8-amino-6,6-dimethyl-1-propan-2-ylsulfonyloctan-3-one.

Molecular Properties

Compound Name8-amino-6,6-dimethyl-1-propan-2-ylsulfonyloctan-3-one
PubChem CID106736460
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Name8-amino-6,6-dimethyl-1-propan-2-ylsulfonyloctan-3-one
SMILESCC(C)S(=O)(=O)CCC(=O)CCC(C)(C)CCN
InChIInChI=1S/C13H27NO3S/c1-11(2)18(16,17)10-6-12(15)5-7-13(3,4)8-9-14/h11H,5-10,14H2,1-4H3
InChIKeyOBNVAGWCQVSVBW-UHFFFAOYSA-N
XLogP1.92
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-amino-6,6-dimethyl-1-propan-2-ylsulfonyloctan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-amino-6,6-dimethyl-1-propan-2-ylsulfonyloctan-3-one?
The IUPAC name of 8-amino-6,6-dimethyl-1-propan-2-ylsulfonyloctan-3-one (CID 106736460) is 8-amino-6,6-dimethyl-1-propan-2-ylsulfonyloctan-3-one.
What is the SMILES notation for 8-amino-6,6-dimethyl-1-propan-2-ylsulfonyloctan-3-one?
The canonical SMILES for 8-amino-6,6-dimethyl-1-propan-2-ylsulfonyloctan-3-one is CC(C)S(=O)(=O)CCC(=O)CCC(C)(C)CCN.
What is the InChIKey of 8-amino-6,6-dimethyl-1-propan-2-ylsulfonyloctan-3-one?
The InChIKey is OBNVAGWCQVSVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-11(2)18(16,17)10-6-12(15)5-7-13(3,4)8-9-14/h11H,5-10,14H2,1-4H3.
What are the key properties of 8-amino-6,6-dimethyl-1-propan-2-ylsulfonyloctan-3-one?
8-amino-6,6-dimethyl-1-propan-2-ylsulfonyloctan-3-one has a molecular weight of 277.43 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-6,6-dimethyl-1-propan-2-ylsulfonyloctan-3-one is sourced from PubChem (CID 106736460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).