(2S)-1-methoxy-4-methylsulfonylbutan-2-amine

C6H15NO3S — CID 89421052

IUPAC(2S)-1-methoxy-4-methylsulfonylbutan-2-amine
SMILESCOC[C@@H](N)CCS(C)(=O)=O
InChIInChI=1S/C6H15NO3S/c1-10-5-6(7)3-4-11(2,8)9/h6H,3-5,7H2,1-2H3/t6-/m0/s1
InChIKeyABUMXYLHOMUABG-LURJTMIESA-N
MW181.26 g/mol
LogP-0.61
Rot. Bonds5

About (2S)-1-methoxy-4-methylsulfonylbutan-2-amine

(2S)-1-methoxy-4-methylsulfonylbutan-2-amine (PubChem CID 89421052) has the molecular formula C6H15NO3S and a molecular weight of 181.26 g/mol. Its IUPAC name is (2S)-1-methoxy-4-methylsulfonylbutan-2-amine.

Molecular Properties

Compound Name(2S)-1-methoxy-4-methylsulfonylbutan-2-amine
PubChem CID89421052
Molecular FormulaC6H15NO3S
Molecular Weight181.26 g/mol
Exact Mass181.08
IUPAC Name(2S)-1-methoxy-4-methylsulfonylbutan-2-amine
SMILESCOC[C@@H](N)CCS(C)(=O)=O
InChIInChI=1S/C6H15NO3S/c1-10-5-6(7)3-4-11(2,8)9/h6H,3-5,7H2,1-2H3/t6-/m0/s1
InChIKeyABUMXYLHOMUABG-LURJTMIESA-N
XLogP-0.61
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-methoxy-4-methylsulfonylbutan-2-amine?
The IUPAC name of (2S)-1-methoxy-4-methylsulfonylbutan-2-amine (CID 89421052) is (2S)-1-methoxy-4-methylsulfonylbutan-2-amine.
What is the SMILES notation for (2S)-1-methoxy-4-methylsulfonylbutan-2-amine?
The canonical SMILES for (2S)-1-methoxy-4-methylsulfonylbutan-2-amine is COC[C@@H](N)CCS(C)(=O)=O.
What is the InChIKey of (2S)-1-methoxy-4-methylsulfonylbutan-2-amine?
The InChIKey is ABUMXYLHOMUABG-LURJTMIESA-N. The full InChI is InChI=1S/C6H15NO3S/c1-10-5-6(7)3-4-11(2,8)9/h6H,3-5,7H2,1-2H3/t6-/m0/s1.
What are the key properties of (2S)-1-methoxy-4-methylsulfonylbutan-2-amine?
(2S)-1-methoxy-4-methylsulfonylbutan-2-amine has a molecular weight of 181.26 g/mol, XLogP of -0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methoxy-4-methylsulfonylbutan-2-amine is sourced from PubChem (CID 89421052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).