1-[2-(1-methylimidazol-2-yl)phenyl]ethanesulfinate

C12H13N2O2S- — CID 174688200

IUPAC1-[2-(1-methylimidazol-2-yl)phenyl]ethanesulfinate
SMILESCC(c1ccccc1-c1nccn1C)S(=O)[O-]
InChIInChI=1S/C12H14N2O2S/c1-9(17(15)16)10-5-3-4-6-11(10)12-13-7-8-14(12)2/h3-9H,1-2H3,(H,15,16)/p-1
InChIKeyBBLVJXCYTLHHHD-UHFFFAOYSA-M
MW249.32 g/mol
LogP2.03
Rot. Bonds3

About 1-[2-(1-methylimidazol-2-yl)phenyl]ethanesulfinate

1-[2-(1-methylimidazol-2-yl)phenyl]ethanesulfinate (PubChem CID 174688200) has the molecular formula C12H13N2O2S- and a molecular weight of 249.32 g/mol. Its IUPAC name is 1-[2-(1-methylimidazol-2-yl)phenyl]ethanesulfinate.

Molecular Properties

Compound Name1-[2-(1-methylimidazol-2-yl)phenyl]ethanesulfinate
PubChem CID174688200
Molecular FormulaC12H13N2O2S-
Molecular Weight249.32 g/mol
Exact Mass249.07
IUPAC Name1-[2-(1-methylimidazol-2-yl)phenyl]ethanesulfinate
SMILESCC(c1ccccc1-c1nccn1C)S(=O)[O-]
InChIInChI=1S/C12H14N2O2S/c1-9(17(15)16)10-5-3-4-6-11(10)12-13-7-8-14(12)2/h3-9H,1-2H3,(H,15,16)/p-1
InChIKeyBBLVJXCYTLHHHD-UHFFFAOYSA-M
XLogP2.03
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(1-methylimidazol-2-yl)phenyl]ethanesulfinate 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

1-[2-(1-methylimidazol-2-yl)phenyl]ethanamine
CID 63976847
1-(2-fluorophenyl)ethanesulfinate
CID 174586721
2-methyl-3-[2-(1-methylimidazol-2-yl)phenyl]propanoic acid
CID 117362627
2-(2,3-dichlorophenyl)-1-methylimidazole
CID 110540593
3-[2-(1-methylimidazol-2-yl)-3-propan-2-ylphenyl]pyridine
CID 143415543
ethane;1-methyl-2-phenylimidazole
CID 142155183
chloroosmium;bis(2-(1-methylimidazol-2-yl)pyridine);1-methyl-2-propan-2-ylimidazole;dichloride
CID 159092633
3-[2-(1-methylimidazol-2-yl)phenyl]propan-1-amine
CID 117307087
1-methyl-2-[4-(1-methylimidazol-2-yl)phenyl]imidazole
CID 1088925
[3-[2-(1-methylimidazol-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117390951
1-methyl-2-[4-[4-(1-methylimidazol-2-yl)phenyl]phenyl]imidazole
CID 132575754
tert-butyl N-[2-(1-methylimidazol-2-yl)phenyl]carbamate
CID 67263638

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylimidazol-2-yl)phenyl]ethanesulfinate?
The IUPAC name of 1-[2-(1-methylimidazol-2-yl)phenyl]ethanesulfinate (CID 174688200) is 1-[2-(1-methylimidazol-2-yl)phenyl]ethanesulfinate.
What is the SMILES notation for 1-[2-(1-methylimidazol-2-yl)phenyl]ethanesulfinate?
The canonical SMILES for 1-[2-(1-methylimidazol-2-yl)phenyl]ethanesulfinate is CC(c1ccccc1-c1nccn1C)S(=O)[O-].
What is the InChIKey of 1-[2-(1-methylimidazol-2-yl)phenyl]ethanesulfinate?
The InChIKey is BBLVJXCYTLHHHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14N2O2S/c1-9(17(15)16)10-5-3-4-6-11(10)12-13-7-8-14(12)2/h3-9H,1-2H3,(H,15,16)/p-1.
What are the key properties of 1-[2-(1-methylimidazol-2-yl)phenyl]ethanesulfinate?
1-[2-(1-methylimidazol-2-yl)phenyl]ethanesulfinate has a molecular weight of 249.32 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylimidazol-2-yl)phenyl]ethanesulfinate is sourced from PubChem (CID 174688200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).