4-(aminomethyl)-1-tert-butylsulfonylhexan-3-one

C11H23NO3S — CID 106736466

IUPAC4-(aminomethyl)-1-tert-butylsulfonylhexan-3-one
SMILESCCC(CN)C(=O)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C11H23NO3S/c1-5-9(8-12)10(13)6-7-16(14,15)11(2,3)4/h9H,5-8,12H2,1-4H3
InChIKeyYLCHHZJDEJIIEP-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.14
Rot. Bonds6

About 4-(aminomethyl)-1-tert-butylsulfonylhexan-3-one

4-(aminomethyl)-1-tert-butylsulfonylhexan-3-one (PubChem CID 106736466) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 4-(aminomethyl)-1-tert-butylsulfonylhexan-3-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-tert-butylsulfonylhexan-3-one
PubChem CID106736466
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name4-(aminomethyl)-1-tert-butylsulfonylhexan-3-one
SMILESCCC(CN)C(=O)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C11H23NO3S/c1-5-9(8-12)10(13)6-7-16(14,15)11(2,3)4/h9H,5-8,12H2,1-4H3
InChIKeyYLCHHZJDEJIIEP-UHFFFAOYSA-N
XLogP1.14
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-tert-butylsulfonylhexan-3-one?
The IUPAC name of 4-(aminomethyl)-1-tert-butylsulfonylhexan-3-one (CID 106736466) is 4-(aminomethyl)-1-tert-butylsulfonylhexan-3-one.
What is the SMILES notation for 4-(aminomethyl)-1-tert-butylsulfonylhexan-3-one?
The canonical SMILES for 4-(aminomethyl)-1-tert-butylsulfonylhexan-3-one is CCC(CN)C(=O)CCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 4-(aminomethyl)-1-tert-butylsulfonylhexan-3-one?
The InChIKey is YLCHHZJDEJIIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-5-9(8-12)10(13)6-7-16(14,15)11(2,3)4/h9H,5-8,12H2,1-4H3.
What are the key properties of 4-(aminomethyl)-1-tert-butylsulfonylhexan-3-one?
4-(aminomethyl)-1-tert-butylsulfonylhexan-3-one has a molecular weight of 249.38 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-tert-butylsulfonylhexan-3-one is sourced from PubChem (CID 106736466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).