4-(aminomethyl)-1-ethylsulfonylhexan-3-one

C9H19NO3S — CID 106736465

IUPAC4-(aminomethyl)-1-ethylsulfonylhexan-3-one
SMILESCCC(CN)C(=O)CCS(=O)(=O)CC
InChIInChI=1S/C9H19NO3S/c1-3-8(7-10)9(11)5-6-14(12,13)4-2/h8H,3-7,10H2,1-2H3
InChIKeyDZHREDJGBPRVNA-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.37
Rot. Bonds7

About 4-(aminomethyl)-1-ethylsulfonylhexan-3-one

4-(aminomethyl)-1-ethylsulfonylhexan-3-one (PubChem CID 106736465) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 4-(aminomethyl)-1-ethylsulfonylhexan-3-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-ethylsulfonylhexan-3-one
PubChem CID106736465
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name4-(aminomethyl)-1-ethylsulfonylhexan-3-one
SMILESCCC(CN)C(=O)CCS(=O)(=O)CC
InChIInChI=1S/C9H19NO3S/c1-3-8(7-10)9(11)5-6-14(12,13)4-2/h8H,3-7,10H2,1-2H3
InChIKeyDZHREDJGBPRVNA-UHFFFAOYSA-N
XLogP0.37
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-ethylsulfonylhexan-3-one?
The IUPAC name of 4-(aminomethyl)-1-ethylsulfonylhexan-3-one (CID 106736465) is 4-(aminomethyl)-1-ethylsulfonylhexan-3-one.
What is the SMILES notation for 4-(aminomethyl)-1-ethylsulfonylhexan-3-one?
The canonical SMILES for 4-(aminomethyl)-1-ethylsulfonylhexan-3-one is CCC(CN)C(=O)CCS(=O)(=O)CC.
What is the InChIKey of 4-(aminomethyl)-1-ethylsulfonylhexan-3-one?
The InChIKey is DZHREDJGBPRVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-3-8(7-10)9(11)5-6-14(12,13)4-2/h8H,3-7,10H2,1-2H3.
What are the key properties of 4-(aminomethyl)-1-ethylsulfonylhexan-3-one?
4-(aminomethyl)-1-ethylsulfonylhexan-3-one has a molecular weight of 221.32 g/mol, XLogP of 0.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-ethylsulfonylhexan-3-one is sourced from PubChem (CID 106736465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).