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

C9H15N2O3S- — CID 174671436

IUPAC1-(3-prop-2-enyl-2H-imidazol-1-yl)propyl 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)/p-1
InChIKeyNFRAUMQJISZOKS-UHFFFAOYSA-M
MW231.30 g/mol
LogP0.77
Rot. Bonds6

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

1-(3-prop-2-enyl-2H-imidazol-1-yl)propyl sulfite (PubChem CID 174671436) has the molecular formula C9H15N2O3S- and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-(3-prop-2-enyl-2H-imidazol-1-yl)propyl sulfite.

Molecular Properties

Compound Name1-(3-prop-2-enyl-2H-imidazol-1-yl)propyl sulfite
PubChem CID174671436
Molecular FormulaC9H15N2O3S-
Molecular Weight231.30 g/mol
Exact Mass231.08
IUPAC Name1-(3-prop-2-enyl-2H-imidazol-1-yl)propyl 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)/p-1
InChIKeyNFRAUMQJISZOKS-UHFFFAOYSA-M
XLogP0.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 sulfite?
The IUPAC name of 1-(3-prop-2-enyl-2H-imidazol-1-yl)propyl sulfite (CID 174671436) is 1-(3-prop-2-enyl-2H-imidazol-1-yl)propyl sulfite.
What is the SMILES notation for 1-(3-prop-2-enyl-2H-imidazol-1-yl)propyl sulfite?
The canonical SMILES for 1-(3-prop-2-enyl-2H-imidazol-1-yl)propyl 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 sulfite?
The InChIKey is NFRAUMQJISZOKS-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 1-(3-prop-2-enyl-2H-imidazol-1-yl)propyl sulfite?
1-(3-prop-2-enyl-2H-imidazol-1-yl)propyl sulfite has a molecular weight of 231.30 g/mol, XLogP of 0.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-prop-2-enyl-2H-imidazol-1-yl)propyl sulfite is sourced from PubChem (CID 174671436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).