1-oxo-1-[1-(2-sulfinatobut-3-enoylamino)ethylamino]but-3-ene-2-sulfinate

C10H14N2O6S2-2 — CID 57216477

IUPAC1-oxo-1-[1-(2-sulfinatobut-3-enoylamino)ethylamino]but-3-ene-2-sulfinate
SMILESC=CC(C(=O)NC(C)NC(=O)C(C=C)S(=O)[O-])S(=O)[O-]
InChIInChI=1S/C10H16N2O6S2/c1-4-7(19(15)16)9(13)11-6(3)12-10(14)8(5-2)20(17)18/h4-8H,1-2H2,3H3,(H,11,13)(H,12,14)(H,15,16)(H,17,18)/p-2
InChIKeyJVCXLDJDWUNASH-UHFFFAOYSA-L
MW322.36 g/mol
LogP-1.57
Rot. Bonds8

About 1-oxo-1-[1-(2-sulfinatobut-3-enoylamino)ethylamino]but-3-ene-2-sulfinate

1-oxo-1-[1-(2-sulfinatobut-3-enoylamino)ethylamino]but-3-ene-2-sulfinate (PubChem CID 57216477) has the molecular formula C10H14N2O6S2-2 and a molecular weight of 322.36 g/mol. Its IUPAC name is 1-oxo-1-[1-(2-sulfinatobut-3-enoylamino)ethylamino]but-3-ene-2-sulfinate.

Molecular Properties

Compound Name1-oxo-1-[1-(2-sulfinatobut-3-enoylamino)ethylamino]but-3-ene-2-sulfinate
PubChem CID57216477
Molecular FormulaC10H14N2O6S2-2
Molecular Weight322.36 g/mol
Exact Mass322.03
IUPAC Name1-oxo-1-[1-(2-sulfinatobut-3-enoylamino)ethylamino]but-3-ene-2-sulfinate
SMILESC=CC(C(=O)NC(C)NC(=O)C(C=C)S(=O)[O-])S(=O)[O-]
InChIInChI=1S/C10H16N2O6S2/c1-4-7(19(15)16)9(13)11-6(3)12-10(14)8(5-2)20(17)18/h4-8H,1-2H2,3H3,(H,11,13)(H,12,14)(H,15,16)(H,17,18)/p-2
InChIKeyJVCXLDJDWUNASH-UHFFFAOYSA-L
XLogP-1.57
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-oxo-1-[1-(2-sulfinatobut-3-enoylamino)ethylamino]but-3-ene-2-sulfinate?
The IUPAC name of 1-oxo-1-[1-(2-sulfinatobut-3-enoylamino)ethylamino]but-3-ene-2-sulfinate (CID 57216477) is 1-oxo-1-[1-(2-sulfinatobut-3-enoylamino)ethylamino]but-3-ene-2-sulfinate.
What is the SMILES notation for 1-oxo-1-[1-(2-sulfinatobut-3-enoylamino)ethylamino]but-3-ene-2-sulfinate?
The canonical SMILES for 1-oxo-1-[1-(2-sulfinatobut-3-enoylamino)ethylamino]but-3-ene-2-sulfinate is C=CC(C(=O)NC(C)NC(=O)C(C=C)S(=O)[O-])S(=O)[O-].
What is the InChIKey of 1-oxo-1-[1-(2-sulfinatobut-3-enoylamino)ethylamino]but-3-ene-2-sulfinate?
The InChIKey is JVCXLDJDWUNASH-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H16N2O6S2/c1-4-7(19(15)16)9(13)11-6(3)12-10(14)8(5-2)20(17)18/h4-8H,1-2H2,3H3,(H,11,13)(H,12,14)(H,15,16)(H,17,18)/p-2.
What are the key properties of 1-oxo-1-[1-(2-sulfinatobut-3-enoylamino)ethylamino]but-3-ene-2-sulfinate?
1-oxo-1-[1-(2-sulfinatobut-3-enoylamino)ethylamino]but-3-ene-2-sulfinate has a molecular weight of 322.36 g/mol, XLogP of -1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-1-[1-(2-sulfinatobut-3-enoylamino)ethylamino]but-3-ene-2-sulfinate is sourced from PubChem (CID 57216477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).