(3S)-3-amino-2-methyl-8-methylsulfonyloctan-4-one

C10H21NO3S — CID 152969471

IUPAC(3S)-3-amino-2-methyl-8-methylsulfonyloctan-4-one
SMILESCC(C)[C@H](N)C(=O)CCCCS(C)(=O)=O
InChIInChI=1S/C10H21NO3S/c1-8(2)10(11)9(12)6-4-5-7-15(3,13)14/h8,10H,4-7,11H2,1-3H3/t10-/m0/s1
InChIKeyUSEHDOGUVVEGIG-JTQLQIEISA-N
MW235.35 g/mol
LogP0.75
Rot. Bonds7

About (3S)-3-amino-2-methyl-8-methylsulfonyloctan-4-one

(3S)-3-amino-2-methyl-8-methylsulfonyloctan-4-one (PubChem CID 152969471) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is (3S)-3-amino-2-methyl-8-methylsulfonyloctan-4-one.

Molecular Properties

Compound Name(3S)-3-amino-2-methyl-8-methylsulfonyloctan-4-one
PubChem CID152969471
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name(3S)-3-amino-2-methyl-8-methylsulfonyloctan-4-one
SMILESCC(C)[C@H](N)C(=O)CCCCS(C)(=O)=O
InChIInChI=1S/C10H21NO3S/c1-8(2)10(11)9(12)6-4-5-7-15(3,13)14/h8,10H,4-7,11H2,1-3H3/t10-/m0/s1
InChIKeyUSEHDOGUVVEGIG-JTQLQIEISA-N
XLogP0.75
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2-methyl-8-methylsulfonyloctan-4-one?
The IUPAC name of (3S)-3-amino-2-methyl-8-methylsulfonyloctan-4-one (CID 152969471) is (3S)-3-amino-2-methyl-8-methylsulfonyloctan-4-one.
What is the SMILES notation for (3S)-3-amino-2-methyl-8-methylsulfonyloctan-4-one?
The canonical SMILES for (3S)-3-amino-2-methyl-8-methylsulfonyloctan-4-one is CC(C)[C@H](N)C(=O)CCCCS(C)(=O)=O.
What is the InChIKey of (3S)-3-amino-2-methyl-8-methylsulfonyloctan-4-one?
The InChIKey is USEHDOGUVVEGIG-JTQLQIEISA-N. The full InChI is InChI=1S/C10H21NO3S/c1-8(2)10(11)9(12)6-4-5-7-15(3,13)14/h8,10H,4-7,11H2,1-3H3/t10-/m0/s1.
What are the key properties of (3S)-3-amino-2-methyl-8-methylsulfonyloctan-4-one?
(3S)-3-amino-2-methyl-8-methylsulfonyloctan-4-one has a molecular weight of 235.35 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2-methyl-8-methylsulfonyloctan-4-one is sourced from PubChem (CID 152969471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).