1,2-diaminoethyl hydrogen sulfite

C2H8N2O3S — CID 23322422

IUPAC1,2-diaminoethyl hydrogen sulfite
SMILESNCC(N)OS(=O)O
InChIInChI=1S/C2H8N2O3S/c3-1-2(4)7-8(5)6/h2H,1,3-4H2,(H,5,6)
InChIKeyGLLQREOCGSTQBS-UHFFFAOYSA-N
MW140.16 g/mol
LogP-1.62
Rot. Bonds3

About 1,2-diaminoethyl hydrogen sulfite

1,2-diaminoethyl hydrogen sulfite (PubChem CID 23322422) has the molecular formula C2H8N2O3S and a molecular weight of 140.16 g/mol. Its IUPAC name is 1,2-diaminoethyl hydrogen sulfite.

Molecular Properties

Compound Name1,2-diaminoethyl hydrogen sulfite
PubChem CID23322422
Molecular FormulaC2H8N2O3S
Molecular Weight140.16 g/mol
Exact Mass140.03
IUPAC Name1,2-diaminoethyl hydrogen sulfite
SMILESNCC(N)OS(=O)O
InChIInChI=1S/C2H8N2O3S/c3-1-2(4)7-8(5)6/h2H,1,3-4H2,(H,5,6)
InChIKeyGLLQREOCGSTQBS-UHFFFAOYSA-N
XLogP-1.62
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.16
LogP ≤ 5-1.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-diaminoethyl hydrogen sulfite?
The IUPAC name of 1,2-diaminoethyl hydrogen sulfite (CID 23322422) is 1,2-diaminoethyl hydrogen sulfite.
What is the SMILES notation for 1,2-diaminoethyl hydrogen sulfite?
The canonical SMILES for 1,2-diaminoethyl hydrogen sulfite is NCC(N)OS(=O)O.
What is the InChIKey of 1,2-diaminoethyl hydrogen sulfite?
The InChIKey is GLLQREOCGSTQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H8N2O3S/c3-1-2(4)7-8(5)6/h2H,1,3-4H2,(H,5,6).
What are the key properties of 1,2-diaminoethyl hydrogen sulfite?
1,2-diaminoethyl hydrogen sulfite has a molecular weight of 140.16 g/mol, XLogP of -1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diaminoethyl hydrogen sulfite is sourced from PubChem (CID 23322422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).