(5-amino-3-iminopentan-2-yl) sulfite

C5H11N2O3S- — CID 91805846

IUPAC(5-amino-3-iminopentan-2-yl) sulfite
SMILES[H]/N=C(\CCN)C(C)OS(=O)[O-]
InChIInChI=1S/C5H12N2O3S/c1-4(10-11(8)9)5(7)2-3-6/h4,7H,2-3,6H2,1H3,(H,8,9)/p-1/b7-5+
InChIKeyMKELIWSVFFQJNP-FNORWQNLSA-M
MW179.22 g/mol
LogP-0.45
Rot. Bonds5

About (5-amino-3-iminopentan-2-yl) sulfite

(5-amino-3-iminopentan-2-yl) sulfite (PubChem CID 91805846) has the molecular formula C5H11N2O3S- and a molecular weight of 179.22 g/mol. Its IUPAC name is (5-amino-3-iminopentan-2-yl) sulfite.

Molecular Properties

Compound Name(5-amino-3-iminopentan-2-yl) sulfite
PubChem CID91805846
Molecular FormulaC5H11N2O3S-
Molecular Weight179.22 g/mol
Exact Mass179.05
IUPAC Name(5-amino-3-iminopentan-2-yl) sulfite
SMILES[H]/N=C(\CCN)C(C)OS(=O)[O-]
InChIInChI=1S/C5H12N2O3S/c1-4(10-11(8)9)5(7)2-3-6/h4,7H,2-3,6H2,1H3,(H,8,9)/p-1/b7-5+
InChIKeyMKELIWSVFFQJNP-FNORWQNLSA-M
XLogP-0.45
TPSA99.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-imino-5-methyl-1-oxo-1-propan-2-yloxyhexane-2-sulfinate
CID 56992153
1-aminopropan-2-yl sulfite
CID 174396129
[1-oxo-1-(2,2,2-trifluoroethoxy)propan-2-yl] sulfite
CID 118684443
(2S)-5-amino-3-imino-2-(methylsulfanylmethylamino)pentanoic acid
CID 139720522
1-ethoxy-3-imino-5-methyl-1-oxohexane-2-sulfinic acid
CID 56982663
4-methylpentan-2-yl sulfite
CID 57157047
1-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propan-2-yl sulfite
CID 138635010
pentan-3-yl sulfite
CID 57040863
4-but-2-enoyloxybutan-2-yl sulfite
CID 174948487
1-(2-methylprop-2-enoyloxy)propan-2-yl sulfite
CID 175560298
2-ethoxypentan-3-imine
CID 123646802
3-methylbutanoyl sulfite
CID 91281137

Frequently Asked Questions

What is the IUPAC name of (5-amino-3-iminopentan-2-yl) sulfite?
The IUPAC name of (5-amino-3-iminopentan-2-yl) sulfite (CID 91805846) is (5-amino-3-iminopentan-2-yl) sulfite.
What is the SMILES notation for (5-amino-3-iminopentan-2-yl) sulfite?
The canonical SMILES for (5-amino-3-iminopentan-2-yl) sulfite is [H]/N=C(\CCN)C(C)OS(=O)[O-].
What is the InChIKey of (5-amino-3-iminopentan-2-yl) sulfite?
The InChIKey is MKELIWSVFFQJNP-FNORWQNLSA-M. The full InChI is InChI=1S/C5H12N2O3S/c1-4(10-11(8)9)5(7)2-3-6/h4,7H,2-3,6H2,1H3,(H,8,9)/p-1/b7-5+.
What are the key properties of (5-amino-3-iminopentan-2-yl) sulfite?
(5-amino-3-iminopentan-2-yl) sulfite has a molecular weight of 179.22 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3-iminopentan-2-yl) sulfite is sourced from PubChem (CID 91805846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).