3-amino-7-methyl-1-methylsulfonyloct-7-en-4-one

C10H19NO3S — CID 114477865

IUPAC3-amino-7-methyl-1-methylsulfonyloct-7-en-4-one
SMILESC=C(C)CCC(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C10H19NO3S/c1-8(2)4-5-10(12)9(11)6-7-15(3,13)14/h9H,1,4-7,11H2,2-3H3
InChIKeyAQORDYANTROSII-UHFFFAOYSA-N
MW233.33 g/mol
LogP0.67
Rot. Bonds7

About 3-amino-7-methyl-1-methylsulfonyloct-7-en-4-one

3-amino-7-methyl-1-methylsulfonyloct-7-en-4-one (PubChem CID 114477865) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 3-amino-7-methyl-1-methylsulfonyloct-7-en-4-one.

Molecular Properties

Compound Name3-amino-7-methyl-1-methylsulfonyloct-7-en-4-one
PubChem CID114477865
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name3-amino-7-methyl-1-methylsulfonyloct-7-en-4-one
SMILESC=C(C)CCC(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C10H19NO3S/c1-8(2)4-5-10(12)9(11)6-7-15(3,13)14/h9H,1,4-7,11H2,2-3H3
InChIKeyAQORDYANTROSII-UHFFFAOYSA-N
XLogP0.67
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2,7-dimethyloct-7-en-4-one
CID 114477853
2-amino-N-ethyl-4-methylsulfonylbutanamide
CID 24697380
4-amino-6-methylsulfonyl-1-thiophen-2-ylhexan-3-one
CID 116551988
3-amino-6-ethyl-1-methylsulfonyldecan-4-one
CID 116551854
N-(4-acetamidophenyl)-2-amino-4-methylsulfonylbutanamide
CID 43109034
pentyl 2-amino-4-methylsulfonylbutanoate
CID 61302912
2-amino-N-(1-amino-1-oxopropan-2-yl)-4-methylsulfonylbutanamide
CID 43545601
2-amino-N-butyl-4-methylsulfonylbutanamide
CID 24690618
2-amino-N-(4-hydroxybutan-2-yl)-4-methylsulfonylbutanamide
CID 83178040
3-amino-1-(2,3-difluorophenyl)-5-methylsulfonylpentan-2-one
CID 116552117
2-amino-N-(3-methylsulfinylpropyl)-4-methylsulfonylbutanamide
CID 115751066
3-amino-5-methylsulfonyl-1-(2,4,6-trimethylphenyl)pentan-2-one
CID 116552052

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-methyl-1-methylsulfonyloct-7-en-4-one?
The IUPAC name of 3-amino-7-methyl-1-methylsulfonyloct-7-en-4-one (CID 114477865) is 3-amino-7-methyl-1-methylsulfonyloct-7-en-4-one.
What is the SMILES notation for 3-amino-7-methyl-1-methylsulfonyloct-7-en-4-one?
The canonical SMILES for 3-amino-7-methyl-1-methylsulfonyloct-7-en-4-one is C=C(C)CCC(=O)C(N)CCS(C)(=O)=O.
What is the InChIKey of 3-amino-7-methyl-1-methylsulfonyloct-7-en-4-one?
The InChIKey is AQORDYANTROSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-8(2)4-5-10(12)9(11)6-7-15(3,13)14/h9H,1,4-7,11H2,2-3H3.
What are the key properties of 3-amino-7-methyl-1-methylsulfonyloct-7-en-4-one?
3-amino-7-methyl-1-methylsulfonyloct-7-en-4-one has a molecular weight of 233.33 g/mol, XLogP of 0.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-methyl-1-methylsulfonyloct-7-en-4-one is sourced from PubChem (CID 114477865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).