2-(3-ethyl-2H-imidazol-1-yl)ethanesulfinate

C7H13N2O2S- — CID 56984270

IUPAC2-(3-ethyl-2H-imidazol-1-yl)ethanesulfinate
SMILESCCN1C=CN(CCS(=O)[O-])C1
InChIInChI=1S/C7H14N2O2S/c1-2-8-3-4-9(7-8)5-6-12(10)11/h3-4H,2,5-7H2,1H3,(H,10,11)/p-1
InChIKeyNCFVDSOWZDPENF-UHFFFAOYSA-M
MW189.26 g/mol
LogP-0.07
Rot. Bonds4

About 2-(3-ethyl-2H-imidazol-1-yl)ethanesulfinate

2-(3-ethyl-2H-imidazol-1-yl)ethanesulfinate (PubChem CID 56984270) has the molecular formula C7H13N2O2S- and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-(3-ethyl-2H-imidazol-1-yl)ethanesulfinate.

Molecular Properties

Compound Name2-(3-ethyl-2H-imidazol-1-yl)ethanesulfinate
PubChem CID56984270
Molecular FormulaC7H13N2O2S-
Molecular Weight189.26 g/mol
Exact Mass189.07
IUPAC Name2-(3-ethyl-2H-imidazol-1-yl)ethanesulfinate
SMILESCCN1C=CN(CCS(=O)[O-])C1
InChIInChI=1S/C7H14N2O2S/c1-2-8-3-4-9(7-8)5-6-12(10)11/h3-4H,2,5-7H2,1H3,(H,10,11)/p-1
InChIKeyNCFVDSOWZDPENF-UHFFFAOYSA-M
XLogP-0.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-2H-imidazol-1-yl)ethanesulfinate?
The IUPAC name of 2-(3-ethyl-2H-imidazol-1-yl)ethanesulfinate (CID 56984270) is 2-(3-ethyl-2H-imidazol-1-yl)ethanesulfinate.
What is the SMILES notation for 2-(3-ethyl-2H-imidazol-1-yl)ethanesulfinate?
The canonical SMILES for 2-(3-ethyl-2H-imidazol-1-yl)ethanesulfinate is CCN1C=CN(CCS(=O)[O-])C1.
What is the InChIKey of 2-(3-ethyl-2H-imidazol-1-yl)ethanesulfinate?
The InChIKey is NCFVDSOWZDPENF-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14N2O2S/c1-2-8-3-4-9(7-8)5-6-12(10)11/h3-4H,2,5-7H2,1H3,(H,10,11)/p-1.
What are the key properties of 2-(3-ethyl-2H-imidazol-1-yl)ethanesulfinate?
2-(3-ethyl-2H-imidazol-1-yl)ethanesulfinate has a molecular weight of 189.26 g/mol, XLogP of -0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-2H-imidazol-1-yl)ethanesulfinate is sourced from PubChem (CID 56984270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).