5-(aminomethyl)-7-methyl-1-propan-2-ylsulfonyloctan-3-one

C13H27NO3S — CID 106736486

IUPAC5-(aminomethyl)-7-methyl-1-propan-2-ylsulfonyloctan-3-one
SMILESCC(C)CC(CN)CC(=O)CCS(=O)(=O)C(C)C
InChIInChI=1S/C13H27NO3S/c1-10(2)7-12(9-14)8-13(15)5-6-18(16,17)11(3)4/h10-12H,5-9,14H2,1-4H3
InChIKeyLQQHIFREVIIYDT-UHFFFAOYSA-N
MW277.43 g/mol
LogP1.78
Rot. Bonds9

About 5-(aminomethyl)-7-methyl-1-propan-2-ylsulfonyloctan-3-one

5-(aminomethyl)-7-methyl-1-propan-2-ylsulfonyloctan-3-one (PubChem CID 106736486) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is 5-(aminomethyl)-7-methyl-1-propan-2-ylsulfonyloctan-3-one.

Molecular Properties

Compound Name5-(aminomethyl)-7-methyl-1-propan-2-ylsulfonyloctan-3-one
PubChem CID106736486
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Name5-(aminomethyl)-7-methyl-1-propan-2-ylsulfonyloctan-3-one
SMILESCC(C)CC(CN)CC(=O)CCS(=O)(=O)C(C)C
InChIInChI=1S/C13H27NO3S/c1-10(2)7-12(9-14)8-13(15)5-6-18(16,17)11(3)4/h10-12H,5-9,14H2,1-4H3
InChIKeyLQQHIFREVIIYDT-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-7-methyl-1-propan-2-ylsulfonyloctan-3-one?
The IUPAC name of 5-(aminomethyl)-7-methyl-1-propan-2-ylsulfonyloctan-3-one (CID 106736486) is 5-(aminomethyl)-7-methyl-1-propan-2-ylsulfonyloctan-3-one.
What is the SMILES notation for 5-(aminomethyl)-7-methyl-1-propan-2-ylsulfonyloctan-3-one?
The canonical SMILES for 5-(aminomethyl)-7-methyl-1-propan-2-ylsulfonyloctan-3-one is CC(C)CC(CN)CC(=O)CCS(=O)(=O)C(C)C.
What is the InChIKey of 5-(aminomethyl)-7-methyl-1-propan-2-ylsulfonyloctan-3-one?
The InChIKey is LQQHIFREVIIYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-10(2)7-12(9-14)8-13(15)5-6-18(16,17)11(3)4/h10-12H,5-9,14H2,1-4H3.
What are the key properties of 5-(aminomethyl)-7-methyl-1-propan-2-ylsulfonyloctan-3-one?
5-(aminomethyl)-7-methyl-1-propan-2-ylsulfonyloctan-3-one has a molecular weight of 277.43 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-7-methyl-1-propan-2-ylsulfonyloctan-3-one is sourced from PubChem (CID 106736486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).