[(2S)-2-(dimethylamino)propyl] methanesulfonate

C6H15NO3S — CID 126616081

IUPAC[(2S)-2-(dimethylamino)propyl] methanesulfonate
SMILESC[C@@H](COS(C)(=O)=O)N(C)C
InChIInChI=1S/C6H15NO3S/c1-6(7(2)3)5-10-11(4,8)9/h6H,5H2,1-4H3/t6-/m0/s1
InChIKeyKFIDALBGGLPSNA-LURJTMIESA-N
MW181.26 g/mol
LogP-0.09
Rot. Bonds4

About [(2S)-2-(dimethylamino)propyl] methanesulfonate

[(2S)-2-(dimethylamino)propyl] methanesulfonate (PubChem CID 126616081) has the molecular formula C6H15NO3S and a molecular weight of 181.26 g/mol. Its IUPAC name is [(2S)-2-(dimethylamino)propyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-(dimethylamino)propyl] methanesulfonate
PubChem CID126616081
Molecular FormulaC6H15NO3S
Molecular Weight181.26 g/mol
Exact Mass181.08
IUPAC Name[(2S)-2-(dimethylamino)propyl] methanesulfonate
SMILESC[C@@H](COS(C)(=O)=O)N(C)C
InChIInChI=1S/C6H15NO3S/c1-6(7(2)3)5-10-11(4,8)9/h6H,5H2,1-4H3/t6-/m0/s1
InChIKeyKFIDALBGGLPSNA-LURJTMIESA-N
XLogP-0.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-2-(dimethylamino)propyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-ethyl-3-methylbutyl) methanesulfonate
CID 155316894
2-butan-2-yloxypropyl methanesulfonate
CID 118371475
[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate
CID 126616074
[2-(fluoromethyl)-3-methylsulfonyloxypropyl] methanesulfonate
CID 135122818
2-propan-2-yloxybutyl methanesulfonate
CID 160973482
2-fluorobutyl methanesulfonate
CID 139711302
2-(methanesulfonamido)propyl methanesulfonate
CID 23251550
[(2S)-2-(phosphanylamino)propyl] methanesulfonate
CID 129153366
2-cyclopropylpropyl methanesulfonate
CID 175959221
2-ethylpentyl methanesulfonate
CID 87281207
(2S)-2-methyl-3-methylsulfonyloxypropane-1-sulfonic acid
CID 89117976
[3-hydroxy-2-(hydroxymethyl)propyl] methanesulfonate
CID 71337924

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(dimethylamino)propyl] methanesulfonate?
The IUPAC name of [(2S)-2-(dimethylamino)propyl] methanesulfonate (CID 126616081) is [(2S)-2-(dimethylamino)propyl] methanesulfonate.
What is the SMILES notation for [(2S)-2-(dimethylamino)propyl] methanesulfonate?
The canonical SMILES for [(2S)-2-(dimethylamino)propyl] methanesulfonate is C[C@@H](COS(C)(=O)=O)N(C)C.
What is the InChIKey of [(2S)-2-(dimethylamino)propyl] methanesulfonate?
The InChIKey is KFIDALBGGLPSNA-LURJTMIESA-N. The full InChI is InChI=1S/C6H15NO3S/c1-6(7(2)3)5-10-11(4,8)9/h6H,5H2,1-4H3/t6-/m0/s1.
What are the key properties of [(2S)-2-(dimethylamino)propyl] methanesulfonate?
[(2S)-2-(dimethylamino)propyl] methanesulfonate has a molecular weight of 181.26 g/mol, XLogP of -0.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(dimethylamino)propyl] methanesulfonate is sourced from PubChem (CID 126616081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).