2-[2-(dimethylamino)ethyl]benzenesulfinate

C10H14NO2S- — CID 70894494

IUPAC2-[2-(dimethylamino)ethyl]benzenesulfinate
SMILESCN(C)CCc1ccccc1S(=O)[O-]
InChIInChI=1S/C10H15NO2S/c1-11(2)8-7-9-5-3-4-6-10(9)14(12)13/h3-6H,7-8H2,1-2H3,(H,12,13)/p-1
InChIKeyCLLJCTPXDXPLSL-UHFFFAOYSA-M
MW212.29 g/mol
LogP1.03
Rot. Bonds4

About 2-[2-(dimethylamino)ethyl]benzenesulfinate

2-[2-(dimethylamino)ethyl]benzenesulfinate (PubChem CID 70894494) has the molecular formula C10H14NO2S- and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]benzenesulfinate.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]benzenesulfinate
PubChem CID70894494
Molecular FormulaC10H14NO2S-
Molecular Weight212.29 g/mol
Exact Mass212.08
IUPAC Name2-[2-(dimethylamino)ethyl]benzenesulfinate
SMILESCN(C)CCc1ccccc1S(=O)[O-]
InChIInChI=1S/C10H15NO2S/c1-11(2)8-7-9-5-3-4-6-10(9)14(12)13/h3-6H,7-8H2,1-2H3,(H,12,13)/p-1
InChIKeyCLLJCTPXDXPLSL-UHFFFAOYSA-M
XLogP1.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(dimethylamino)ethyl]benzenesulfinate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]benzenesulfinate?
The IUPAC name of 2-[2-(dimethylamino)ethyl]benzenesulfinate (CID 70894494) is 2-[2-(dimethylamino)ethyl]benzenesulfinate.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]benzenesulfinate?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]benzenesulfinate is CN(C)CCc1ccccc1S(=O)[O-].
What is the InChIKey of 2-[2-(dimethylamino)ethyl]benzenesulfinate?
The InChIKey is CLLJCTPXDXPLSL-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15NO2S/c1-11(2)8-7-9-5-3-4-6-10(9)14(12)13/h3-6H,7-8H2,1-2H3,(H,12,13)/p-1.
What are the key properties of 2-[2-(dimethylamino)ethyl]benzenesulfinate?
2-[2-(dimethylamino)ethyl]benzenesulfinate has a molecular weight of 212.29 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]benzenesulfinate is sourced from PubChem (CID 70894494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).