5-amino-6,6-dimethyl-1-methylsulfonylheptan-4-one

C10H21NO3S — CID 116611382

IUPAC5-amino-6,6-dimethyl-1-methylsulfonylheptan-4-one
SMILESCC(C)(C)C(N)C(=O)CCCS(C)(=O)=O
InChIInChI=1S/C10H21NO3S/c1-10(2,3)9(11)8(12)6-5-7-15(4,13)14/h9H,5-7,11H2,1-4H3
InChIKeyQXLABDOEWKZLJB-UHFFFAOYSA-N
MW235.35 g/mol
LogP0.75
Rot. Bonds5

About 5-amino-6,6-dimethyl-1-methylsulfonylheptan-4-one

5-amino-6,6-dimethyl-1-methylsulfonylheptan-4-one (PubChem CID 116611382) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is 5-amino-6,6-dimethyl-1-methylsulfonylheptan-4-one.

Molecular Properties

Compound Name5-amino-6,6-dimethyl-1-methylsulfonylheptan-4-one
PubChem CID116611382
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name5-amino-6,6-dimethyl-1-methylsulfonylheptan-4-one
SMILESCC(C)(C)C(N)C(=O)CCCS(C)(=O)=O
InChIInChI=1S/C10H21NO3S/c1-10(2,3)9(11)8(12)6-5-7-15(4,13)14/h9H,5-7,11H2,1-4H3
InChIKeyQXLABDOEWKZLJB-UHFFFAOYSA-N
XLogP0.75
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3,3-dimethyl-N-(3-methylsulfonylpropyl)butanamide
CID 103929425
(2S)-2-amino-7-methylsulfonylheptan-3-one
CID 160620113
2,2-dimethyl-6-methylsulfonylhexan-3-one
CID 61057918
1-(ethylamino)-2-methyl-6-methylsulfonylhexan-3-one
CID 116565200
5-hydroxy-1-methylsulfonyloctan-4-one
CID 103453733
(4S)-4-amino-5,5-dimethylhexan-3-one
CID 58054153
5-amino-6,6-dimethyl-1-morpholin-4-ylheptan-4-one
CID 58441848
6-methyl-1-methylsulfonylheptan-4-one
CID 63192162
1-hydroxy-5-methylsulfonyl-1-phenylpentan-2-one
CID 103458038
7-methyl-1-methylsulfonyloctan-4-one
CID 63192440
5-amino-6,6-dimethylhept-1-yn-4-one
CID 116611317
(2R)-2-amino-3-methyl-3-(2-methylsulfonylethylsulfanyl)butanoic acid
CID 106442436

Frequently Asked Questions

What is the IUPAC name of 5-amino-6,6-dimethyl-1-methylsulfonylheptan-4-one?
The IUPAC name of 5-amino-6,6-dimethyl-1-methylsulfonylheptan-4-one (CID 116611382) is 5-amino-6,6-dimethyl-1-methylsulfonylheptan-4-one.
What is the SMILES notation for 5-amino-6,6-dimethyl-1-methylsulfonylheptan-4-one?
The canonical SMILES for 5-amino-6,6-dimethyl-1-methylsulfonylheptan-4-one is CC(C)(C)C(N)C(=O)CCCS(C)(=O)=O.
What is the InChIKey of 5-amino-6,6-dimethyl-1-methylsulfonylheptan-4-one?
The InChIKey is QXLABDOEWKZLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-10(2,3)9(11)8(12)6-5-7-15(4,13)14/h9H,5-7,11H2,1-4H3.
What are the key properties of 5-amino-6,6-dimethyl-1-methylsulfonylheptan-4-one?
5-amino-6,6-dimethyl-1-methylsulfonylheptan-4-one has a molecular weight of 235.35 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6,6-dimethyl-1-methylsulfonylheptan-4-one is sourced from PubChem (CID 116611382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).