8-amino-1-tert-butylsulfonyl-6,6-dimethyloctan-3-one

C14H29NO3S — CID 106736462

IUPAC8-amino-1-tert-butylsulfonyl-6,6-dimethyloctan-3-one
SMILESCC(C)(CCN)CCC(=O)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C14H29NO3S/c1-13(2,3)19(17,18)11-7-12(16)6-8-14(4,5)9-10-15/h6-11,15H2,1-5H3
InChIKeyXPQUZQVXVKFBSA-UHFFFAOYSA-N
MW291.46 g/mol
LogP2.31
Rot. Bonds8

About 8-amino-1-tert-butylsulfonyl-6,6-dimethyloctan-3-one

8-amino-1-tert-butylsulfonyl-6,6-dimethyloctan-3-one (PubChem CID 106736462) has the molecular formula C14H29NO3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 8-amino-1-tert-butylsulfonyl-6,6-dimethyloctan-3-one.

Molecular Properties

Compound Name8-amino-1-tert-butylsulfonyl-6,6-dimethyloctan-3-one
PubChem CID106736462
Molecular FormulaC14H29NO3S
Molecular Weight291.46 g/mol
Exact Mass291.19
IUPAC Name8-amino-1-tert-butylsulfonyl-6,6-dimethyloctan-3-one
SMILESCC(C)(CCN)CCC(=O)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C14H29NO3S/c1-13(2,3)19(17,18)11-7-12(16)6-8-14(4,5)9-10-15/h6-11,15H2,1-5H3
InChIKeyXPQUZQVXVKFBSA-UHFFFAOYSA-N
XLogP2.31
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-amino-1-tert-butylsulfonyl-6,6-dimethyloctan-3-one?
The IUPAC name of 8-amino-1-tert-butylsulfonyl-6,6-dimethyloctan-3-one (CID 106736462) is 8-amino-1-tert-butylsulfonyl-6,6-dimethyloctan-3-one.
What is the SMILES notation for 8-amino-1-tert-butylsulfonyl-6,6-dimethyloctan-3-one?
The canonical SMILES for 8-amino-1-tert-butylsulfonyl-6,6-dimethyloctan-3-one is CC(C)(CCN)CCC(=O)CCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 8-amino-1-tert-butylsulfonyl-6,6-dimethyloctan-3-one?
The InChIKey is XPQUZQVXVKFBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO3S/c1-13(2,3)19(17,18)11-7-12(16)6-8-14(4,5)9-10-15/h6-11,15H2,1-5H3.
What are the key properties of 8-amino-1-tert-butylsulfonyl-6,6-dimethyloctan-3-one?
8-amino-1-tert-butylsulfonyl-6,6-dimethyloctan-3-one has a molecular weight of 291.46 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-1-tert-butylsulfonyl-6,6-dimethyloctan-3-one is sourced from PubChem (CID 106736462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).