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

C11H21N2O3S- — CID 175274784

IUPAC4-(3-butyl-2H-imidazol-1-yl)butyl sulfite
SMILESCCCCN1C=CN(CCCCOS(=O)[O-])C1
InChIInChI=1S/C11H22N2O3S/c1-2-3-6-12-8-9-13(11-12)7-4-5-10-16-17(14)15/h8-9H,2-7,10-11H2,1H3,(H,14,15)/p-1
InChIKeyYJFWERRYTWEGCI-UHFFFAOYSA-M
MW261.37 g/mol
LogP1.42
Rot. Bonds9

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

4-(3-butyl-2H-imidazol-1-yl)butyl sulfite (PubChem CID 175274784) has the molecular formula C11H21N2O3S- and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-(3-butyl-2H-imidazol-1-yl)butyl sulfite.

Molecular Properties

Compound Name4-(3-butyl-2H-imidazol-1-yl)butyl sulfite
PubChem CID175274784
Molecular FormulaC11H21N2O3S-
Molecular Weight261.37 g/mol
Exact Mass261.13
IUPAC Name4-(3-butyl-2H-imidazol-1-yl)butyl sulfite
SMILESCCCCN1C=CN(CCCCOS(=O)[O-])C1
InChIInChI=1S/C11H22N2O3S/c1-2-3-6-12-8-9-13(11-12)7-4-5-10-16-17(14)15/h8-9H,2-7,10-11H2,1H3,(H,14,15)/p-1
InChIKeyYJFWERRYTWEGCI-UHFFFAOYSA-M
XLogP1.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.42
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-butyl-2H-imidazol-1-yl)butyl sulfite?
The IUPAC name of 4-(3-butyl-2H-imidazol-1-yl)butyl sulfite (CID 175274784) is 4-(3-butyl-2H-imidazol-1-yl)butyl sulfite.
What is the SMILES notation for 4-(3-butyl-2H-imidazol-1-yl)butyl sulfite?
The canonical SMILES for 4-(3-butyl-2H-imidazol-1-yl)butyl sulfite is CCCCN1C=CN(CCCCOS(=O)[O-])C1.
What is the InChIKey of 4-(3-butyl-2H-imidazol-1-yl)butyl sulfite?
The InChIKey is YJFWERRYTWEGCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22N2O3S/c1-2-3-6-12-8-9-13(11-12)7-4-5-10-16-17(14)15/h8-9H,2-7,10-11H2,1H3,(H,14,15)/p-1.
What are the key properties of 4-(3-butyl-2H-imidazol-1-yl)butyl sulfite?
4-(3-butyl-2H-imidazol-1-yl)butyl sulfite has a molecular weight of 261.37 g/mol, XLogP of 1.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butyl-2H-imidazol-1-yl)butyl sulfite is sourced from PubChem (CID 175274784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).