(1-amino-2-iodoethyl) hydrogen sulfite

C2H6INO3S — CID 88657301

IUPAC(1-amino-2-iodoethyl) hydrogen sulfite
SMILESNC(CI)OS(=O)O
InChIInChI=1S/C2H6INO3S/c3-1-2(4)7-8(5)6/h2H,1,4H2,(H,5,6)
InChIKeyJKAQSFPRNYQXOW-UHFFFAOYSA-N
MW251.04 g/mol
LogP-0.14
Rot. Bonds3

About (1-amino-2-iodoethyl) hydrogen sulfite

(1-amino-2-iodoethyl) hydrogen sulfite (PubChem CID 88657301) has the molecular formula C2H6INO3S and a molecular weight of 251.04 g/mol. Its IUPAC name is (1-amino-2-iodoethyl) hydrogen sulfite.

Molecular Properties

Compound Name(1-amino-2-iodoethyl) hydrogen sulfite
PubChem CID88657301
Molecular FormulaC2H6INO3S
Molecular Weight251.04 g/mol
Exact Mass250.91
IUPAC Name(1-amino-2-iodoethyl) hydrogen sulfite
SMILESNC(CI)OS(=O)O
InChIInChI=1S/C2H6INO3S/c3-1-2(4)7-8(5)6/h2H,1,4H2,(H,5,6)
InChIKeyJKAQSFPRNYQXOW-UHFFFAOYSA-N
XLogP-0.14
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.04
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze (1-amino-2-iodoethyl) hydrogen sulfite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-amino-2-iodoethyl) hydrogen sulfite?
The IUPAC name of (1-amino-2-iodoethyl) hydrogen sulfite (CID 88657301) is (1-amino-2-iodoethyl) hydrogen sulfite.
What is the SMILES notation for (1-amino-2-iodoethyl) hydrogen sulfite?
The canonical SMILES for (1-amino-2-iodoethyl) hydrogen sulfite is NC(CI)OS(=O)O.
What is the InChIKey of (1-amino-2-iodoethyl) hydrogen sulfite?
The InChIKey is JKAQSFPRNYQXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6INO3S/c3-1-2(4)7-8(5)6/h2H,1,4H2,(H,5,6).
What are the key properties of (1-amino-2-iodoethyl) hydrogen sulfite?
(1-amino-2-iodoethyl) hydrogen sulfite has a molecular weight of 251.04 g/mol, XLogP of -0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-2-iodoethyl) hydrogen sulfite is sourced from PubChem (CID 88657301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).