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

C10H18N2O3S — CID 174659969

IUPAC4-(3-prop-2-enyl-2H-imidazol-1-yl)butyl hydrogen sulfite
SMILESC=CCN1C=CN(CCCCOS(=O)O)C1
InChIInChI=1S/C10H18N2O3S/c1-2-5-11-7-8-12(10-11)6-3-4-9-15-16(13)14/h2,7-8H,1,3-6,9-10H2,(H,13,14)
InChIKeyLQZVBYNRIMNQJB-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.15
Rot. Bonds8

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

4-(3-prop-2-enyl-2H-imidazol-1-yl)butyl hydrogen sulfite (PubChem CID 174659969) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 4-(3-prop-2-enyl-2H-imidazol-1-yl)butyl hydrogen sulfite.

Molecular Properties

Compound Name4-(3-prop-2-enyl-2H-imidazol-1-yl)butyl hydrogen sulfite
PubChem CID174659969
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name4-(3-prop-2-enyl-2H-imidazol-1-yl)butyl hydrogen sulfite
SMILESC=CCN1C=CN(CCCCOS(=O)O)C1
InChIInChI=1S/C10H18N2O3S/c1-2-5-11-7-8-12(10-11)6-3-4-9-15-16(13)14/h2,7-8H,1,3-6,9-10H2,(H,13,14)
InChIKeyLQZVBYNRIMNQJB-UHFFFAOYSA-N
XLogP1.15
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-prop-2-enyl-2H-imidazol-1-yl)butyl hydrogen sulfite?
The IUPAC name of 4-(3-prop-2-enyl-2H-imidazol-1-yl)butyl hydrogen sulfite (CID 174659969) is 4-(3-prop-2-enyl-2H-imidazol-1-yl)butyl hydrogen sulfite.
What is the SMILES notation for 4-(3-prop-2-enyl-2H-imidazol-1-yl)butyl hydrogen sulfite?
The canonical SMILES for 4-(3-prop-2-enyl-2H-imidazol-1-yl)butyl hydrogen sulfite is C=CCN1C=CN(CCCCOS(=O)O)C1.
What is the InChIKey of 4-(3-prop-2-enyl-2H-imidazol-1-yl)butyl hydrogen sulfite?
The InChIKey is LQZVBYNRIMNQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-2-5-11-7-8-12(10-11)6-3-4-9-15-16(13)14/h2,7-8H,1,3-6,9-10H2,(H,13,14).
What are the key properties of 4-(3-prop-2-enyl-2H-imidazol-1-yl)butyl hydrogen sulfite?
4-(3-prop-2-enyl-2H-imidazol-1-yl)butyl hydrogen sulfite has a molecular weight of 246.33 g/mol, XLogP of 1.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-prop-2-enyl-2H-imidazol-1-yl)butyl hydrogen sulfite is sourced from PubChem (CID 174659969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).