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

C9H16N2O3S — CID 174671437

IUPAC1-(3-prop-2-enyl-2H-imidazol-1-yl)propyl hydrogen sulfite
SMILESC=CCN1C=CN(C(CC)OS(=O)O)C1
InChIInChI=1S/C9H16N2O3S/c1-3-5-10-6-7-11(8-10)9(4-2)14-15(12)13/h3,6-7,9H,1,4-5,8H2,2H3,(H,12,13)
InChIKeyNFRAUMQJISZOKS-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.11
Rot. Bonds6

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

1-(3-prop-2-enyl-2H-imidazol-1-yl)propyl hydrogen sulfite (PubChem CID 174671437) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is 1-(3-prop-2-enyl-2H-imidazol-1-yl)propyl hydrogen sulfite.

Molecular Properties

Compound Name1-(3-prop-2-enyl-2H-imidazol-1-yl)propyl hydrogen sulfite
PubChem CID174671437
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Name1-(3-prop-2-enyl-2H-imidazol-1-yl)propyl hydrogen sulfite
SMILESC=CCN1C=CN(C(CC)OS(=O)O)C1
InChIInChI=1S/C9H16N2O3S/c1-3-5-10-6-7-11(8-10)9(4-2)14-15(12)13/h3,6-7,9H,1,4-5,8H2,2H3,(H,12,13)
InChIKeyNFRAUMQJISZOKS-UHFFFAOYSA-N
XLogP1.11
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1-(3-prop-2-enyl-2H-imidazol-1-yl)propyl hydrogen sulfite?
The IUPAC name of 1-(3-prop-2-enyl-2H-imidazol-1-yl)propyl hydrogen sulfite (CID 174671437) is 1-(3-prop-2-enyl-2H-imidazol-1-yl)propyl hydrogen sulfite.
What is the SMILES notation for 1-(3-prop-2-enyl-2H-imidazol-1-yl)propyl hydrogen sulfite?
The canonical SMILES for 1-(3-prop-2-enyl-2H-imidazol-1-yl)propyl hydrogen sulfite is C=CCN1C=CN(C(CC)OS(=O)O)C1.
What is the InChIKey of 1-(3-prop-2-enyl-2H-imidazol-1-yl)propyl hydrogen sulfite?
The InChIKey is NFRAUMQJISZOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-3-5-10-6-7-11(8-10)9(4-2)14-15(12)13/h3,6-7,9H,1,4-5,8H2,2H3,(H,12,13).
What are the key properties of 1-(3-prop-2-enyl-2H-imidazol-1-yl)propyl hydrogen sulfite?
1-(3-prop-2-enyl-2H-imidazol-1-yl)propyl hydrogen sulfite has a molecular weight of 232.30 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-prop-2-enyl-2H-imidazol-1-yl)propyl hydrogen sulfite is sourced from PubChem (CID 174671437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).