[(1S)-1-pyridin-2-ylethyl] methanesulfonate

C8H11NO3S — CID 11790238

IUPAC[(1S)-1-pyridin-2-ylethyl] methanesulfonate
SMILESC[C@H](OS(C)(=O)=O)c1ccccn1
InChIInChI=1S/C8H11NO3S/c1-7(12-13(2,10)11)8-5-3-4-6-9-8/h3-7H,1-2H3/t7-/m0/s1
InChIKeyMPMSGMIUVPCSSX-ZETCQYMHSA-N
MW201.25 g/mol
LogP1.12
Rot. Bonds3

About [(1S)-1-pyridin-2-ylethyl] methanesulfonate

[(1S)-1-pyridin-2-ylethyl] methanesulfonate (PubChem CID 11790238) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is [(1S)-1-pyridin-2-ylethyl] methanesulfonate.

Molecular Properties

Compound Name[(1S)-1-pyridin-2-ylethyl] methanesulfonate
PubChem CID11790238
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name[(1S)-1-pyridin-2-ylethyl] methanesulfonate
SMILESC[C@H](OS(C)(=O)=O)c1ccccn1
InChIInChI=1S/C8H11NO3S/c1-7(12-13(2,10)11)8-5-3-4-6-9-8/h3-7H,1-2H3/t7-/m0/s1
InChIKeyMPMSGMIUVPCSSX-ZETCQYMHSA-N
XLogP1.12
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S)-1-pyridin-2-ylethyl] 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

N-(1-pyridin-2-ylethyl)methanesulfonamide
CID 60681407
methylsulfonyl 2-amino-2-pyridin-2-ylacetate
CID 174813905
[(1S)-1-phenylethyl] methanesulfonate
CID 59868703
(1R)-1-pyridin-2-ylethanesulfonamide
CID 94347246
2-[(1R)-1-phenoxyethyl]pyridine
CID 15893448
2-(3-bromo-4-methylsulfonylbutan-2-yl)pyridine
CID 66453564
1-(2-methoxy-3-pyridinyl)ethyl methanesulfonate
CID 131853710
[(1S)-1-pyridin-4-ylethyl] methanesulfonate
CID 163739842
2-(3-chloro-4-methylsulfonylpentan-2-yl)pyridine
CID 104522952
1-pyridin-2-ylethyl propanoate
CID 141268318
(1S)-N-methyl-1-pyridin-2-ylethanesulfonamide
CID 97167945
(1S,2S)-1-pyridin-2-ylpropane-1,2-diol
CID 28766943

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-pyridin-2-ylethyl] methanesulfonate?
The IUPAC name of [(1S)-1-pyridin-2-ylethyl] methanesulfonate (CID 11790238) is [(1S)-1-pyridin-2-ylethyl] methanesulfonate.
What is the SMILES notation for [(1S)-1-pyridin-2-ylethyl] methanesulfonate?
The canonical SMILES for [(1S)-1-pyridin-2-ylethyl] methanesulfonate is C[C@H](OS(C)(=O)=O)c1ccccn1.
What is the InChIKey of [(1S)-1-pyridin-2-ylethyl] methanesulfonate?
The InChIKey is MPMSGMIUVPCSSX-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-7(12-13(2,10)11)8-5-3-4-6-9-8/h3-7H,1-2H3/t7-/m0/s1.
What are the key properties of [(1S)-1-pyridin-2-ylethyl] methanesulfonate?
[(1S)-1-pyridin-2-ylethyl] methanesulfonate has a molecular weight of 201.25 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-pyridin-2-ylethyl] methanesulfonate is sourced from PubChem (CID 11790238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).