8-amino-1-ethylsulfonyl-6,6-dimethyloctan-3-one

C12H25NO3S — CID 106736461

IUPAC8-amino-1-ethylsulfonyl-6,6-dimethyloctan-3-one
SMILESCCS(=O)(=O)CCC(=O)CCC(C)(C)CCN
InChIInChI=1S/C12H25NO3S/c1-4-17(15,16)10-6-11(14)5-7-12(2,3)8-9-13/h4-10,13H2,1-3H3
InChIKeyVLIWCGHWUQGHPF-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.54
Rot. Bonds9

About 8-amino-1-ethylsulfonyl-6,6-dimethyloctan-3-one

8-amino-1-ethylsulfonyl-6,6-dimethyloctan-3-one (PubChem CID 106736461) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is 8-amino-1-ethylsulfonyl-6,6-dimethyloctan-3-one.

Molecular Properties

Compound Name8-amino-1-ethylsulfonyl-6,6-dimethyloctan-3-one
PubChem CID106736461
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name8-amino-1-ethylsulfonyl-6,6-dimethyloctan-3-one
SMILESCCS(=O)(=O)CCC(=O)CCC(C)(C)CCN
InChIInChI=1S/C12H25NO3S/c1-4-17(15,16)10-6-11(14)5-7-12(2,3)8-9-13/h4-10,13H2,1-3H3
InChIKeyVLIWCGHWUQGHPF-UHFFFAOYSA-N
XLogP1.54
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-amino-1-ethylsulfonyl-6,6-dimethyloctan-3-one?
The IUPAC name of 8-amino-1-ethylsulfonyl-6,6-dimethyloctan-3-one (CID 106736461) is 8-amino-1-ethylsulfonyl-6,6-dimethyloctan-3-one.
What is the SMILES notation for 8-amino-1-ethylsulfonyl-6,6-dimethyloctan-3-one?
The canonical SMILES for 8-amino-1-ethylsulfonyl-6,6-dimethyloctan-3-one is CCS(=O)(=O)CCC(=O)CCC(C)(C)CCN.
What is the InChIKey of 8-amino-1-ethylsulfonyl-6,6-dimethyloctan-3-one?
The InChIKey is VLIWCGHWUQGHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-4-17(15,16)10-6-11(14)5-7-12(2,3)8-9-13/h4-10,13H2,1-3H3.
What are the key properties of 8-amino-1-ethylsulfonyl-6,6-dimethyloctan-3-one?
8-amino-1-ethylsulfonyl-6,6-dimethyloctan-3-one has a molecular weight of 263.40 g/mol, XLogP of 1.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-1-ethylsulfonyl-6,6-dimethyloctan-3-one is sourced from PubChem (CID 106736461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).