4-(3-ethyl-2H-imidazol-1-yl)butyl sulfite

C9H17N2O3S- — CID 174671430

IUPAC4-(3-ethyl-2H-imidazol-1-yl)butyl sulfite
SMILESCCN1C=CN(CCCCOS(=O)[O-])C1
InChIInChI=1S/C9H18N2O3S/c1-2-10-6-7-11(9-10)5-3-4-8-14-15(12)13/h6-7H,2-5,8-9H2,1H3,(H,12,13)/p-1
InChIKeyNATSEPMYSJGWQK-UHFFFAOYSA-M
MW233.31 g/mol
LogP0.64
Rot. Bonds7

About 4-(3-ethyl-2H-imidazol-1-yl)butyl sulfite

4-(3-ethyl-2H-imidazol-1-yl)butyl sulfite (PubChem CID 174671430) has the molecular formula C9H17N2O3S- and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-(3-ethyl-2H-imidazol-1-yl)butyl sulfite.

Molecular Properties

Compound Name4-(3-ethyl-2H-imidazol-1-yl)butyl sulfite
PubChem CID174671430
Molecular FormulaC9H17N2O3S-
Molecular Weight233.31 g/mol
Exact Mass233.10
IUPAC Name4-(3-ethyl-2H-imidazol-1-yl)butyl sulfite
SMILESCCN1C=CN(CCCCOS(=O)[O-])C1
InChIInChI=1S/C9H18N2O3S/c1-2-10-6-7-11(9-10)5-3-4-8-14-15(12)13/h6-7H,2-5,8-9H2,1H3,(H,12,13)/p-1
InChIKeyNATSEPMYSJGWQK-UHFFFAOYSA-M
XLogP0.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-2H-imidazol-1-yl)butyl sulfite?
The IUPAC name of 4-(3-ethyl-2H-imidazol-1-yl)butyl sulfite (CID 174671430) is 4-(3-ethyl-2H-imidazol-1-yl)butyl sulfite.
What is the SMILES notation for 4-(3-ethyl-2H-imidazol-1-yl)butyl sulfite?
The canonical SMILES for 4-(3-ethyl-2H-imidazol-1-yl)butyl sulfite is CCN1C=CN(CCCCOS(=O)[O-])C1.
What is the InChIKey of 4-(3-ethyl-2H-imidazol-1-yl)butyl sulfite?
The InChIKey is NATSEPMYSJGWQK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18N2O3S/c1-2-10-6-7-11(9-10)5-3-4-8-14-15(12)13/h6-7H,2-5,8-9H2,1H3,(H,12,13)/p-1.
What are the key properties of 4-(3-ethyl-2H-imidazol-1-yl)butyl sulfite?
4-(3-ethyl-2H-imidazol-1-yl)butyl sulfite has a molecular weight of 233.31 g/mol, XLogP of 0.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-2H-imidazol-1-yl)butyl sulfite is sourced from PubChem (CID 174671430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).