[(2S)-4-methyl-1-methylsulfonyloxypentan-2-yl]azanium

C7H18NO3S+ — CID 59987351

IUPAC[(2S)-4-methyl-1-methylsulfonyloxypentan-2-yl]azanium
SMILESCC(C)C[C@H]([NH3+])COS(C)(=O)=O
InChIInChI=1S/C7H17NO3S/c1-6(2)4-7(8)5-11-12(3,9)10/h6-7H,4-5,8H2,1-3H3/p+1/t7-/m0/s1
InChIKeyQTYPKIOQRUAGCR-ZETCQYMHSA-O
MW196.29 g/mol
LogP-0.38
Rot. Bonds5

About [(2S)-4-methyl-1-methylsulfonyloxypentan-2-yl]azanium

[(2S)-4-methyl-1-methylsulfonyloxypentan-2-yl]azanium (PubChem CID 59987351) has the molecular formula C7H18NO3S+ and a molecular weight of 196.29 g/mol. Its IUPAC name is [(2S)-4-methyl-1-methylsulfonyloxypentan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-4-methyl-1-methylsulfonyloxypentan-2-yl]azanium
PubChem CID59987351
Molecular FormulaC7H18NO3S+
Molecular Weight196.29 g/mol
Exact Mass196.10
IUPAC Name[(2S)-4-methyl-1-methylsulfonyloxypentan-2-yl]azanium
SMILESCC(C)C[C@H]([NH3+])COS(C)(=O)=O
InChIInChI=1S/C7H17NO3S/c1-6(2)4-7(8)5-11-12(3,9)10/h6-7H,4-5,8H2,1-3H3/p+1/t7-/m0/s1
InChIKeyQTYPKIOQRUAGCR-ZETCQYMHSA-O
XLogP-0.38
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-methyl-1-methylsulfonyloxypentan-2-yl]azanium?
The IUPAC name of [(2S)-4-methyl-1-methylsulfonyloxypentan-2-yl]azanium (CID 59987351) is [(2S)-4-methyl-1-methylsulfonyloxypentan-2-yl]azanium.
What is the SMILES notation for [(2S)-4-methyl-1-methylsulfonyloxypentan-2-yl]azanium?
The canonical SMILES for [(2S)-4-methyl-1-methylsulfonyloxypentan-2-yl]azanium is CC(C)C[C@H]([NH3+])COS(C)(=O)=O.
What is the InChIKey of [(2S)-4-methyl-1-methylsulfonyloxypentan-2-yl]azanium?
The InChIKey is QTYPKIOQRUAGCR-ZETCQYMHSA-O. The full InChI is InChI=1S/C7H17NO3S/c1-6(2)4-7(8)5-11-12(3,9)10/h6-7H,4-5,8H2,1-3H3/p+1/t7-/m0/s1.
What are the key properties of [(2S)-4-methyl-1-methylsulfonyloxypentan-2-yl]azanium?
[(2S)-4-methyl-1-methylsulfonyloxypentan-2-yl]azanium has a molecular weight of 196.29 g/mol, XLogP of -0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-methyl-1-methylsulfonyloxypentan-2-yl]azanium is sourced from PubChem (CID 59987351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).