4-amino-1-ethylsulfonylhept-6-en-3-one

C9H17NO3S — CID 106736857

IUPAC4-amino-1-ethylsulfonylhept-6-en-3-one
SMILESC=CCC(N)C(=O)CCS(=O)(=O)CC
InChIInChI=1S/C9H17NO3S/c1-3-5-8(10)9(11)6-7-14(12,13)4-2/h3,8H,1,4-7,10H2,2H3
InChIKeyVKXBWKLEJLHKMM-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.28
Rot. Bonds7

About 4-amino-1-ethylsulfonylhept-6-en-3-one

4-amino-1-ethylsulfonylhept-6-en-3-one (PubChem CID 106736857) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 4-amino-1-ethylsulfonylhept-6-en-3-one.

Molecular Properties

Compound Name4-amino-1-ethylsulfonylhept-6-en-3-one
PubChem CID106736857
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name4-amino-1-ethylsulfonylhept-6-en-3-one
SMILESC=CCC(N)C(=O)CCS(=O)(=O)CC
InChIInChI=1S/C9H17NO3S/c1-3-5-8(10)9(11)6-7-14(12,13)4-2/h3,8H,1,4-7,10H2,2H3
InChIKeyVKXBWKLEJLHKMM-UHFFFAOYSA-N
XLogP0.28
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-ethylsulfonylhept-6-en-3-one?
The IUPAC name of 4-amino-1-ethylsulfonylhept-6-en-3-one (CID 106736857) is 4-amino-1-ethylsulfonylhept-6-en-3-one.
What is the SMILES notation for 4-amino-1-ethylsulfonylhept-6-en-3-one?
The canonical SMILES for 4-amino-1-ethylsulfonylhept-6-en-3-one is C=CCC(N)C(=O)CCS(=O)(=O)CC.
What is the InChIKey of 4-amino-1-ethylsulfonylhept-6-en-3-one?
The InChIKey is VKXBWKLEJLHKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-3-5-8(10)9(11)6-7-14(12,13)4-2/h3,8H,1,4-7,10H2,2H3.
What are the key properties of 4-amino-1-ethylsulfonylhept-6-en-3-one?
4-amino-1-ethylsulfonylhept-6-en-3-one has a molecular weight of 219.31 g/mol, XLogP of 0.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-ethylsulfonylhept-6-en-3-one is sourced from PubChem (CID 106736857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).